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

• ChemBase编号: 374438
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1C)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H31N5O/c1-15-9-7-8-10-16(15)13-26-14-18(22-24-26)19(27)25(6)17-11-20(2,3)23-21(4,5)12-17/h7-10,14,17,23H,11-13H2,1-6H3
• InChIKey: FFIJWFPBIFIGMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[(2-methylphenyl)methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-[(2-methylphenyl)methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(2-methylbenzyl)-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): -0.25226986
• LogD (pH = 7.4): 0.18463048
• Log P: 2.9800289
• 摩尔折射率: 119.7424 cm^3
• 极化性: 41.433342 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: 2.3
• LOG S: -4.18
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4