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

• ChemBase编号: 702326
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1nnn(c1)Cc1ccccc1C)Cc1ccncc1
• InChI: InChI=1S/C23H28N6O/c1-18-5-3-4-6-20(18)16-28-17-22(25-26-28)23(30)29(15-19-7-11-24-12-8-19)21-9-13-27(2)14-10-21/h3-8,11-12,17,21H,9-10,13-16H2,1-2H3
• InChIKey: YJBVBGSONVYTDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-methylbenzyl)-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): -0.36448225
• LogD (pH = 7.4): 1.5077577
• Log P: 2.475574
• 摩尔折射率: 129.3788 cm^3
• 极化性: 44.601013 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: 1.36
• LOG S: -2.44
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6