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N-(2,3-dimethylphenyl)-4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
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ChemBase ID:
360385
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Molecular Formular:
C21H24N6O
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Molecular Mass:
376.45486
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Monoisotopic Mass:
376.20115942
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SMILES and InChIs
SMILES:
n1nc(cn1C1CCN(C(=O)Nc2c(c(ccc2)C)C)CC1)c1ncccc1
Canonical SMILES:
O=C(N1CCC(CC1)n1nnc(c1)c1ccccn1)Nc1cccc(c1C)C
InChI:
InChI=1S/C21H24N6O/c1-15-6-5-8-18(16(15)2)23-21(28)26-12-9-17(10-13-26)27-14-20(24-25-27)19-7-3-4-11-22-19/h3-8,11,14,17H,9-10,12-13H2,1-2H3,(H,23,28)
InChIKey:
SWOMPTIKNGRZSN-UHFFFAOYSA-N
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Cite this record
CBID:360385 http://www.chembase.cn/molecule-360385.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(2,3-dimethylphenyl)-4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
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IUPAC Traditional name
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N-(2,3-dimethylphenyl)-4-[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
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Synonyms
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N-(2,3-dimethylphenyl)-4-(4-pyridin-2-yl-1H-1,2,3-triazol-1-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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13.6146755
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.409719
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LogD (pH = 7.4)
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3.4097254
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Log P
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3.409726
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Molar Refractivity
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120.4902 cm3
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Polarizability
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42.102226 Å3
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Polar Surface Area
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75.94 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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1
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Log P
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1.37
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LOG S
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-3.11
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Polar Surface Area
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75.94 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