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

• ChemBase编号: 550153
• 分子式: C21H29N5O5S
• 平均质量: 463.55046
• 单一同位素质量: 463.18894005
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N1CCC(n2nnc(c2)C(=O)NC2CCCC2)CC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1)OC
• InChI: InChI=1S/C21H29N5O5S/c1-30-17-7-8-19(31-2)20(13-17)32(28,29)25-11-9-16(10-12-25)26-14-18(23-24-26)21(27)22-15-5-3-4-6-15/h7-8,13-16H,3-6,9-12H2,1-2H3,(H,22,27)
• InChIKey: KMGLDXAJVUZPLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.83616
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3830211
• LogD (pH = 7.4): 1.3830073
• Log P: 1.3830215
• 摩尔折射率: 129.7334 cm^3
• 极化性: 46.079105 Å^3
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 1.12
• LOG S: -4.42
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 4