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5-chloro-3-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-indole-2-carboxamide
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ChemBase ID:
370764
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Molecular Formular:
C21H23ClN4O
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Molecular Mass:
382.88652
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Monoisotopic Mass:
382.15603906
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SMILES and InChIs
SMILES:
c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)NC1CN(Cc2ncccc2)CCC1
Canonical SMILES:
Clc1ccc2c(c1)c(C)c([nH]2)C(=O)NC1CCCN(C1)Cc1ccccn1
InChI:
InChI=1S/C21H23ClN4O/c1-14-18-11-15(22)7-8-19(18)25-20(14)21(27)24-17-6-4-10-26(13-17)12-16-5-2-3-9-23-16/h2-3,5,7-9,11,17,25H,4,6,10,12-13H2,1H3,(H,24,27)
InChIKey:
AOWLFVMPMFSTPN-UHFFFAOYSA-N
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Cite this record
CBID:370764 http://www.chembase.cn/molecule-370764.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-chloro-3-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-indole-2-carboxamide
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IUPAC Traditional name
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5-chloro-3-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-indole-2-carboxamide
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Synonyms
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5-chloro-3-methyl-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-1H-indole-2-carboxamide
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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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13.436438
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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2.084065
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LogD (pH = 7.4)
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3.1860313
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Log P
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3.256273
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Molar Refractivity
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108.0069 cm3
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Polarizability
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42.540405 Å3
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Polar Surface Area
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61.02 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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3.64
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LOG S
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-5.04
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Polar Surface Area
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61.02 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent