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

• ChemBase编号: 317973
• 分子式: C21H28ClN5O
• 平均质量: 401.93292
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-[(1-cyclopentylpiperidin-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-[(1-cyclopentylpiperidin-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-[(1-cyclopentyl-4-piperidinyl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.729377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1835355
• LogD (pH = 7.4): 1.0210103
• Log P: 3.5343502
• 摩尔折射率: 123.0212 cm^3
• 极化性: 42.661564 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.0
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6