1-{2-[1-(2,5-dimethoxybenzenesulfonyl)piperidin-2-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 742652
• 分子式: C21H31N5O5S
• 平均质量: 465.56634
• 单一同位素质量: 465.20459012
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N1C(CCn2nnc(c2)C(=O)NC(C)C)CCCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC(C)C)OC
• InChI: InChI=1S/C21H31N5O5S/c1-15(2)22-21(27)18-14-25(24-23-18)12-10-16-7-5-6-11-26(16)32(28,29)20-13-17(30-3)8-9-19(20)31-4/h8-9,13-16H,5-7,10-12H2,1-4H3,(H,22,27)
• InChIKey: CMOTZVVSWJXCBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.850225
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7636336
• LogD (pH = 7.4): 1.7636203
• Log P: 1.7636338
• 摩尔折射率: 131.7332 cm^3
• 极化性: 46.792404 Å^3
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.26
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 5