1-[(2-chlorophenyl)methyl]-N-[(1-cyclopentylpiperidin-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 317973
• Molecular Formular: C21H28ClN5O
• Molecular Mass: 401.93292
• Monoisotopic Mass: 401.19823822
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H28ClN5O/c22-19-8-4-1-5-17(19)14-27-15-20(24-25-27)21(28)23-13-16-9-11-26(12-10-16)18-6-2-3-7-18/h1,4-5,8,15-16,18H,2-3,6-7,9-14H2,(H,23,28)
• InChIKey: FHDIBWOSKOJZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-N-[(1-cyclopentylpiperidin-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-N-[(1-cyclopentylpiperidin-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chlorobenzyl)-N-[(1-cyclopentyl-4-piperidinyl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.729377
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1835355
• LogD (pH = 7.4): 1.0210103
• Log P: 3.5343502
• Molar Refractivity: 123.0212 cm^3
• Polarizability: 42.661564 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.09
• LOG S: -5.0
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6