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(3R,4R)-4-(4-amino-5-chloro-2-methoxybenzamido)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-1-ium-1-olate
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ChemBase ID:
164787
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Molecular Formular:
C23H29ClFN3O5
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Molecular Mass:
481.9448632
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Monoisotopic Mass:
481.17797694
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SMILES and InChIs
SMILES:
c1cc(ccc1OCCC[N+]1(C[C@H]([C@@H](CC1)NC(=O)c1c(cc(c(c1)Cl)N)OC)OC)[O-])F
Canonical SMILES:
CO[C@@H]1C[N+]([O-])(CCCOc2ccc(cc2)F)CC[C@H]1NC(=O)c1cc(Cl)c(cc1OC)N
InChI:
InChI=1S/C23H29ClFN3O5/c1-31-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(30,14-22(20)32-2)9-3-11-33-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22-,28?/m1/s1
InChIKey:
CUZUZCKCMMWXEA-UJFFOEJGSA-N
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Cite this record
CBID:164787 http://www.chembase.cn/molecule-164787.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3R,4R)-4-(4-amino-5-chloro-2-methoxybenzamido)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-1-ium-1-olate
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IUPAC Traditional name
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(3R,4R)-4-(4-amino-5-chloro-2-methoxybenzamido)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-1-ium-1-olate
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Synonyms
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rel-4-Amino-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-1-oxido-4-piperidinyl]-2-methoxybenzamide
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(3α,4α)-(+/-)-4-Amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]-2-methoxybenzamide N-Oxide
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Cisapride N-Oxide
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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
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.575129
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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1.3669049
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LogD (pH = 7.4)
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1.3669827
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Log P
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1.3669837
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Molar Refractivity
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124.9798 cm3
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Polarizability
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46.951912 Å3
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Polar Surface Area
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109.69 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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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Wiseman, L., et al.: Drugs, 47, 116 (1994)
- • Clarke, S., et al.: Xenobiotica, 28, 1167 (1994)
- • Bohets, H., et al.: Br. J. Pharmacol., 129, 1655 (1994)
- • Desta, Z., et al.: Drug Metab. Disp., 28, 789 (1994)
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PATENTS
PATENTS
PubChem Patent
Google Patent