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

• ChemBase编号: 455171
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N(C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N(C1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C21H31N5O2/c1-20(2)11-16(12-21(3,4)23-20)25(5)19(27)18-14-26(24-22-18)13-15-7-9-17(28-6)10-8-15/h7-10,14,16,23H,11-13H2,1-6H3
• InChIKey: GSICQCMBEOGIES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-methoxybenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9233625
• LogD (pH = 7.4): -0.48646218
• Log P: 2.308936
• 摩尔折射率: 121.1644 cm^3
• 极化性: 42.189327 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.93
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4