N-methyl-1-(naphthalen-1-ylmethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 384946
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N(C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc2c1cccc2)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C24H31N5O/c1-23(2)13-19(14-24(3,4)26-23)28(5)22(30)21-16-29(27-25-21)15-18-11-8-10-17-9-6-7-12-20(17)18/h6-12,16,19,26H,13-15H2,1-5H3
• InChIKey: LWSUKCWNNLTQTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(naphthalen-1-ylmethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-(naphthalen-1-ylmethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(1-naphthylmethyl)-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): 0.2237855
• LogD (pH = 7.4): 0.66068584
• Log P: 3.4560843
• 摩尔折射率: 131.1514 cm^3
• 极化性: 47.19285 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: 3.02
• LOG S: -4.92
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4