1-(2,5-dimethoxybenzenesulfonyl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 550548
• 分子式: C14H19NO7S
• 平均质量: 345.36816
• 单一同位素质量: 345.08822295
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCC(CC1)(O)C(=O)O)OC
• InChI: InChI=1S/C14H19NO7S/c1-21-10-3-4-11(22-2)12(9-10)23(19,20)15-7-5-14(18,6-8-15)13(16)17/h3-4,9,18H,5-8H2,1-2H3,(H,16,17)
• InChIKey: WTGXMAHPDYHMON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethoxybenzenesulfonyl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,5-dimethoxybenzenesulfonyl)-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-[(2,5-dimethoxyphenyl)sulfonyl]-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5945027
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.077945
• LogD (pH = 7.4): -3.7715852
• Log P: -0.26452377
• 摩尔折射率: 80.7844 cm^3
• 极化性: 32.287823 Å^3
• 极化表面积: 113.37 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: 7
• 质子供体: 2
• Log P: 0.78
• LOG S: -1.99
• 极化表面积: 113.37 Å^2
• 可自由旋转的化学键: 4