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N-cycloheptyl-4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
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ChemBase ID:
321148
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Molecular Formular:
C16H27N5O2
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Molecular Mass:
321.41788
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Monoisotopic Mass:
321.21647513
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SMILES and InChIs
SMILES:
n1n(cc(n1)CO)C1CCN(C(=O)NC2CCCCCC2)CC1
Canonical SMILES:
OCc1nnn(c1)C1CCN(CC1)C(=O)NC1CCCCCC1
InChI:
InChI=1S/C16H27N5O2/c22-12-14-11-21(19-18-14)15-7-9-20(10-8-15)16(23)17-13-5-3-1-2-4-6-13/h11,13,15,22H,1-10,12H2,(H,17,23)
InChIKey:
XVOSDVBXDAKOFB-UHFFFAOYSA-N
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Cite this record
CBID:321148 http://www.chembase.cn/molecule-321148.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-cycloheptyl-4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
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IUPAC Traditional name
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N-cycloheptyl-4-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
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Synonyms
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N-cycloheptyl-4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-1-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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13.865665
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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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0.7220206
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LogD (pH = 7.4)
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0.7220222
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Log P
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0.72202235
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Molar Refractivity
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98.523 cm3
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Polarizability
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33.582024 Å3
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Polar Surface Area
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83.28 Å2
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Rotatable Bonds
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3
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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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0.48
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LOG S
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-1.95
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Polar Surface Area
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83.28 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent