1-[(2-chlorophenyl)methyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 368391
• 分子式: C20H28ClN5O
• 平均质量: 389.92222
• 单一同位素质量: 389.19823822
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C20H28ClN5O/c1-19(2)10-15(11-20(3,4)23-19)25(5)18(27)17-13-26(24-22-17)12-14-8-6-7-9-16(14)21/h6-9,13,15,23H,10-12H2,1-5H3
• InChIKey: MXHZKNZZRAZAJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-methyl-N-(2,2,6,6-tetramethyl-4-piperidinyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16164657
• LogD (pH = 7.4): 0.27525377
• Log P: 3.0706522
• 摩尔折射率: 119.506 cm^3
• 极化性: 41.546574 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.34
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4