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N-cyclopropyl-1-{2-[1-(4-methoxybenzoyl)piperidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
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ChemBase ID:
460255
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Molecular Formular:
C21H27N5O3
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Molecular Mass:
397.47078
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Monoisotopic Mass:
397.21138975
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SMILES and InChIs
SMILES:
c1(nnn(c1)CCC1N(C(=O)c2ccc(cc2)OC)CCCC1)C(=O)NC1CC1
Canonical SMILES:
COc1ccc(cc1)C(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
InChI:
InChI=1S/C21H27N5O3/c1-29-18-9-5-15(6-10-18)21(28)26-12-3-2-4-17(26)11-13-25-14-19(23-24-25)20(27)22-16-7-8-16/h5-6,9-10,14,16-17H,2-4,7-8,11-13H2,1H3,(H,22,27)
InChIKey:
QLORHFLIRLHMKQ-UHFFFAOYSA-N
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Cite this record
CBID:460255 http://www.chembase.cn/molecule-460255.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-cyclopropyl-1-{2-[1-(4-methoxybenzoyl)piperidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
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IUPAC Traditional name
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N-cyclopropyl-1-{2-[1-(4-methoxybenzoyl)piperidin-2-yl]ethyl}-1,2,3-triazole-4-carboxamide
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Synonyms
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N-cyclopropyl-1-{2-[1-(4-methoxybenzoyl)-2-piperidinyl]ethyl}-1H-1,2,3-triazole-4-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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11.843128
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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1.8580956
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LogD (pH = 7.4)
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1.8580823
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Log P
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1.8580962
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Molar Refractivity
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120.2343 cm3
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Polarizability
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41.04757 Å3
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Polar Surface Area
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89.35 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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1.4
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LOG S
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-4.97
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Polar Surface Area
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89.35 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