4-hydroxy-1-[(2-hydroxy-4-methylquinolin-6-yl)sulfonyl]piperidine-4-carboxylic acid

• ChemBase编号: 727146
• 分子式: C16H18N2O6S
• 平均质量: 366.38892
• 单一同位素质量: 366.08855731
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)(CC1)O)c1cc2c(nc(cc2C)O)cc1
• Canonical SMILES: Oc1cc(C)c2c(n1)ccc(c2)S(=O)(=O)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C16H18N2O6S/c1-10-8-14(19)17-13-3-2-11(9-12(10)13)25(23,24)18-6-4-16(22,5-7-18)15(20)21/h2-3,8-9,22H,4-7H2,1H3,(H,17,19)(H,20,21)
• InChIKey: AFTVRKRJJZXTNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[(2-hydroxy-4-methylquinolin-6-yl)sulfonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(2-hydroxy-4-methylquinolin-6-ylsulfonyl)piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[(2-hydroxy-4-methylquinolin-6-yl)sulfonyl]piperidine-4-carboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 128.03 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 7
• 质子供体: 3
• Log P: 0.96
• LOG S: -2.3

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 3.1946318
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.3368661
• LogD (pH = 7.4): -2.4453285
• Log P: 0.69501936
• 摩尔折射率: 89.1149 cm^3
• 极化性: 36.114883 Å^3
• 极化表面积: 128.03 Å^2