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

• ChemBase编号: 556225
• 分子式: C21H30ClN5O
• 平均质量: 403.9488
• 单一同位素质量: 403.21388829
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(CC1CCN(CC(C)C)CC1)C
• Canonical SMILES: CC(CN1CCC(CC1)CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)C)C
• InChI: InChI=1S/C21H30ClN5O/c1-16(2)12-26-10-8-17(9-11-26)13-25(3)21(28)20-15-27(24-23-20)14-18-6-4-5-7-19(18)22/h4-7,15-17H,8-14H2,1-3H3
• InChIKey: DZUCFIGFMVHIGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32420266
• LogD (pH = 7.4): 1.3767086
• Log P: 3.7643006
• 摩尔折射率: 125.2489 cm^3
• 极化性: 43.38495 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.42
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6