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N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-1H-indole-5-carboxamide
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ChemBase ID:
323957
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Molecular Formular:
C22H25N3O2
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Molecular Mass:
363.4528
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Monoisotopic Mass:
363.19467706
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SMILES and InChIs
SMILES:
C(=O)(c1cc2c([nH]cc2)cc1)NC1CN(Cc2cc(OC)ccc2)CCC1
Canonical SMILES:
COc1cccc(c1)CN1CCCC(C1)NC(=O)c1ccc2c(c1)cc[nH]2
InChI:
InChI=1S/C22H25N3O2/c1-27-20-6-2-4-16(12-20)14-25-11-3-5-19(15-25)24-22(26)18-7-8-21-17(13-18)9-10-23-21/h2,4,6-10,12-13,19,23H,3,5,11,14-15H2,1H3,(H,24,26)
InChIKey:
LGVCYPGVTXMZKL-UHFFFAOYSA-N
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Cite this record
CBID:323957 http://www.chembase.cn/molecule-323957.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-1H-indole-5-carboxamide
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IUPAC Traditional name
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N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-1H-indole-5-carboxamide
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Synonyms
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N-[1-(3-methoxybenzyl)-3-piperidinyl]-1H-indole-5-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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15.006845
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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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1.1017507
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LogD (pH = 7.4)
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2.7792714
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Log P
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3.197335
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Molar Refractivity
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107.4257 cm3
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Polarizability
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42.34754 Å3
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Polar Surface Area
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57.36 Å2
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Rotatable Bonds
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5
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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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3.68
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LOG S
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-4.14
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Polar Surface Area
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57.36 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