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3-[(3R,4S)-1-[2-(3,4-dimethylphenyl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
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ChemBase ID:
470628
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Molecular Formular:
C23H35N3O3
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Molecular Mass:
401.5423
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Monoisotopic Mass:
401.267842
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SMILES and InChIs
SMILES:
N1(C(=O)Cc2cc(c(cc2)C)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
Canonical SMILES:
CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)Cc1ccc(c(c1)C)C
InChI:
InChI=1S/C23H35N3O3/c1-17-4-5-19(14-18(17)2)15-22(27)26-9-8-21(20(16-26)6-7-23(28)29)25-12-10-24(3)11-13-25/h4-5,14,20-21H,6-13,15-16H2,1-3H3,(H,28,29)/t20-,21+/m1/s1
InChIKey:
ABKYHXRWTOAPNS-RTWAWAEBSA-N
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Cite this record
CBID:470628 http://www.chembase.cn/molecule-470628.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[(3R,4S)-1-[2-(3,4-dimethylphenyl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
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IUPAC Traditional name
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3-[(3R,4S)-1-[2-(3,4-dimethylphenyl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
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Synonyms
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3-[(3R*,4S*)-1-[(3,4-dimethylphenyl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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4.016983
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.5386261
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LogD (pH = 7.4)
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-0.5394342
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Log P
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-0.5308807
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Molar Refractivity
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115.8486 cm3
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Polarizability
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44.79282 Å3
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Polar Surface Area
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64.09 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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1.81
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LOG S
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-3.67
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Polar Surface Area
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64.09 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent