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

• ChemBase编号: 844830
• 分子式: C21H29N5O5S
• 平均质量: 463.55046
• 单一同位素质量: 463.18894005
• SMILES: S(=O)(=O)(N1C(CCn2nnc(c2)C(=O)NC2CC2)CCCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H29N5O5S/c1-30-19-9-8-17(13-20(19)31-2)32(28,29)26-11-4-3-5-16(26)10-12-25-14-18(23-24-25)21(27)22-15-6-7-15/h8-9,13-16H,3-7,10-12H2,1-2H3,(H,22,27)
• InChIKey: NUMGXHYYXVJZIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.843127
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4558152
• LogD (pH = 7.4): 1.4558016
• Log P: 1.4558154
• 摩尔折射率: 129.777 cm^3
• 极化性: 46.07839 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: 1.7
• LOG S: -4.41
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 6