1-[1-(2,5-dimethoxybenzenesulfonyl)piperidin-4-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 735554
• 分子式: C20H29N5O5S
• 平均质量: 451.53976
• 单一同位素质量: 451.18894005
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N1CCC(n2nnc(c2)C(=O)NCC(C)C)CC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCC(CC1)n1nnc(c1)C(=O)NCC(C)C)OC
• InChI: InChI=1S/C20H29N5O5S/c1-14(2)12-21-20(26)17-13-25(23-22-17)15-7-9-24(10-8-15)31(27,28)19-11-16(29-3)5-6-18(19)30-4/h5-6,11,13-15H,7-10,12H2,1-4H3,(H,21,26)
• InChIKey: SJEFXUXEJQRAPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,5-dimethoxybenzenesulfonyl)piperidin-4-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(2,5-dimethoxybenzenesulfonyl)piperidin-4-yl]-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(2,5-dimethoxyphenyl)sulfonyl]-4-piperidinyl}-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7219925
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2726223
• LogD (pH = 7.4): 1.2726045
• Log P: 1.2726227
• 摩尔折射率: 127.0644 cm^3
• 极化性: 44.962845 Å^3
• 极化表面积: 115.65 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: 9
• 质子供体: 1
• Log P: 1.11
• LOG S: -4.06
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 4