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1-(carbamoylmethyl)-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]piperidine-4-carboxamide
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ChemBase ID:
420083
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Molecular Formular:
C20H27N5O2
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Molecular Mass:
369.46068
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Monoisotopic Mass:
369.21647513
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SMILES and InChIs
SMILES:
c1(n[nH]c(c1)c1ccccc1)C(N(C(=O)C1CCN(CC(=O)N)CC1)C)C
Canonical SMILES:
CC(N(C(=O)C1CCN(CC1)CC(=O)N)C)c1cc([nH]n1)c1ccccc1
InChI:
InChI=1S/C20H27N5O2/c1-14(17-12-18(23-22-17)15-6-4-3-5-7-15)24(2)20(27)16-8-10-25(11-9-16)13-19(21)26/h3-7,12,14,16H,8-11,13H2,1-2H3,(H2,21,26)(H,22,23)
InChIKey:
PBNNCHYKQNFGCF-UHFFFAOYSA-N
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Cite this record
CBID:420083 http://www.chembase.cn/molecule-420083.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(carbamoylmethyl)-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]piperidine-4-carboxamide
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IUPAC Traditional name
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1-(carbamoylmethyl)-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]piperidine-4-carboxamide
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Synonyms
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1-(2-amino-2-oxoethyl)-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-4-piperidinecarboxamide
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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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11.47297
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.90996075
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LogD (pH = 7.4)
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0.5965922
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Log P
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0.8208501
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Molar Refractivity
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105.1778 cm3
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Polarizability
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41.545578 Å3
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Polar Surface Area
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95.32 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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4
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H Donor
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2
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Log P
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0.67
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LOG S
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-2.47
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Polar Surface Area
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95.32 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