4-hydroxy-1-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase编号: 626658
• 分子式: C16H23NO6S
• 平均质量: 357.42192
• 单一同位素质量: 357.12460846
• SMILES: S(=O)(=O)(c1c(c(c(cc1C)OC)C)C)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: COc1cc(C)c(c(c1C)C)S(=O)(=O)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C16H23NO6S/c1-10-9-13(23-4)11(2)12(3)14(10)24(21,22)17-7-5-16(20,6-8-17)15(18)19/h9,20H,5-8H2,1-4H3,(H,18,19)
• InChIKey: IEVQJRKKMSCOCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1193147
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9192908
• LogD (pH = 7.4): -2.0251806
• Log P: 1.4334117
• 摩尔折射率: 89.4448 cm^3
• 极化性: 34.985462 Å^3
• 极化表面积: 104.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.43
• 极化表面积: 104.14 Å^2
• 可自由旋转的化学键: 3