1-[(2-chlorophenyl)methyl]-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 631009
• 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)NCC1(N2CCCCC2)CCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C21H28ClN5O/c22-18-9-3-2-8-17(18)14-27-15-19(24-25-27)20(28)23-16-21(10-4-5-11-21)26-12-6-1-7-13-26/h2-3,8-9,15H,1,4-7,10-14,16H2,(H,23,28)
• InChIKey: WQTDYSOIYPJBFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.699866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75528014
• LogD (pH = 7.4): 2.3484876
• Log P: 3.9563959
• 摩尔折射率: 122.8028 cm^3
• 极化性: 42.661556 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: 4.18
• LOG S: -4.91
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6