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

• ChemBase编号: 840133
• 分子式: C22H25ClN6O
• 平均质量: 424.9265
• 单一同位素质量: 424.17783713
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1nnn(c1)Cc1ccccc1Cl)Cc1ccncc1
• InChI: InChI=1S/C22H25ClN6O/c1-27-12-8-19(9-13-27)29(14-17-6-10-24-11-7-17)22(30)21-16-28(26-25-21)15-18-4-2-3-5-20(18)23/h2-7,10-11,16,19H,8-9,12-15H2,1H3
• InChIKey: BBHTUDXLPVGXQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27385688
• LogD (pH = 7.4): 1.5983832
• Log P: 2.5661974
• 摩尔折射率: 129.1424 cm^3
• 极化性: 44.715706 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.6
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6