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3-(3R)-1-benzylpiperidin-3-yl 5-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride
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ChemBase ID:
73229
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Molecular Formular:
C28H32ClN3O6
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Molecular Mass:
542.02318
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Monoisotopic Mass:
541.19796344
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SMILES and InChIs
SMILES:
c1([C@H]2C(=C(NC(=C2C(=O)OC)C)C)C(=O)O[C@@H]2CCCN(C2)Cc2ccccc2)cc(ccc1)[N+](=O)[O-].Cl
Canonical SMILES:
COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)O[C@@H]1CCCN(C1)Cc1ccccc1)C.Cl
InChI:
InChI=1S/C28H31N3O6.ClH/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20;/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3;1H/t23-,26-;/m1./s1
InChIKey:
KILKDKRQBYMKQX-MIPPOABVSA-N
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Cite this record
CBID:73229 http://www.chembase.cn/molecule-73229.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(3R)-1-benzylpiperidin-3-yl 5-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride
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IUPAC Traditional name
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benidipino hydrochloride
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benidipine hydrochloride
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Synonyms
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KW-3049
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(4R)-rel-3,5-Pyridinedicarboxylic acid
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1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-
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3-methyl 5-[(3R)-1-(phenylmethyl)-3-piperidinyl] ester
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hydrochloride (1:1)
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Benidipine hydrochloride
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Benidipine hydrochloride
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(4R)-rel-1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-Methyl 5-[-1-(Phenylmethyl)-3-piperidinyl] Ester Hydrochloride
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(+/-)-Benidipine Hydrochloride
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Coniel
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KW 3049
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rac Benidipine Hydrochloride
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(4R)-1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-Methyl 5-[(3R)-1-(Phenylmethyl)-3-piperidinyl] Ester Monohydrochloride
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R-(R*,R*)]- 1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid Methyl 1-(Phenylmethyl)-3-piperidinyl Ester Hydrochloride
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(R,R)-KW 3049
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(-)-α-Benidipine Hydrochloride
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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1.1523023
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LogD (pH = 7.4)
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3.1822286
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Log P
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4.0241766
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Molar Refractivity
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142.0076 cm3
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Polarizability
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53.505726 Å3
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Polar Surface Area
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113.69 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Selleck Chemicals
Sigma Aldrich
TRC
Selleck Chemicals -
S2017
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Research Area: cancer Biological Activity: Benidipine hydrochloride is a hydrochloride salt form of benidipine which is a dihydropyridine calcium channel blocker. [1] Benidipine hydrochloride is used for the treatment of high blood pressure (hypertension). Benidipine hydrochloride reveals a wide range of activities in vitro and in vivo. Benidipine hydrochloride inhibits L-, N- and T-type Ca2+ channels. Benidipine hydrochloride also prevents aldosterone- induced mineralocorticoid receptor activation. Benidipine hydrochloride exhibits cardioprotective and antiartherosclerotic effects. [2]References on Benidipine HCl[1] http://en.wikipedia.org/wiki/Benidipine, , [2] Eur J Pharmacol., 2010, 635(1-3):49-55 |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Kosaka H,et al. Eur J Pharmacol. 2010;635(1-3):49-55.
- • Suzuki, T., et al.: Cardiovasc. Drug Rev., 7, 25 (1989)
- • Hirayama, N., et al.: Acta Crystallogr., C47, 458 (1989)
- • Akizuki, O., et al.: Eur. J. Pharmacol., 584, 424 (1989)
- • Suzuki, T., et al.: Cardiovasc. Drug Rev., 7, 25 (1989)
- • Hirayama, N., et al.: Acta Crystallogr., C47, 458 (1989)
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PATENTS
PATENTS
PubChem Patent
Google Patent