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N-(3,4-dimethylphenyl)-3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
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ChemBase ID:
321895
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Molecular Formular:
C23H27N5O
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Molecular Mass:
389.49338
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Monoisotopic Mass:
389.22156051
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SMILES and InChIs
SMILES:
c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)Nc2cc(c(cc2)C)C)CCC1
Canonical SMILES:
O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)Nc1ccc(c(c1)C)C
InChI:
InChI=1S/C23H27N5O/c1-17-5-6-21(14-18(17)2)26-23(29)28-12-3-4-20(16-28)22-25-11-13-27(22)15-19-7-9-24-10-8-19/h5-11,13-14,20H,3-4,12,15-16H2,1-2H3,(H,26,29)
InChIKey:
BLRMBRMWRXONDO-UHFFFAOYSA-N
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Cite this record
CBID:321895 http://www.chembase.cn/molecule-321895.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(3,4-dimethylphenyl)-3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
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IUPAC Traditional name
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N-(3,4-dimethylphenyl)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
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Synonyms
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N-(3,4-dimethylphenyl)-3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-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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13.799558
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.5966365
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LogD (pH = 7.4)
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3.4806066
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Log P
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3.5122867
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Molar Refractivity
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115.8636 cm3
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Polarizability
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43.370884 Å3
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Polar Surface Area
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63.05 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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1
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Log P
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2.3
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LOG S
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-2.7
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Polar Surface Area
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63.05 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