6-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}-4-methylquinolin-2-ol

• ChemBase编号: 713889
• 分子式: C16H20N2O5S
• 平均质量: 352.4054
• 单一同位素质量: 352.10929275
• SMILES: S(=O)(=O)(N1CCC(CC1)(O)CO)c1cc2c(nc(cc2C)O)cc1
• Canonical SMILES: OCC1(O)CCN(CC1)S(=O)(=O)c1ccc2c(c1)c(C)cc(n2)O
• InChI: InChI=1S/C16H20N2O5S/c1-11-8-15(20)17-14-3-2-12(9-13(11)14)24(22,23)18-6-4-16(21,10-19)5-7-18/h2-3,8-9,19,21H,4-7,10H2,1H3,(H,17,20)
• InChIKey: BCWMJEYJVGCJSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}-4-methylquinolin-2-ol
• IUPAC传统名: 6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-ylsulfonyl]-4-methylquinolin-2-ol
• 别名: 6-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}-4-methylquinolin-2-ol

理论计算性质

JChem

• Acid pKa: 11.202878
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5401183
• LogD (pH = 7.4): 0.54025316
• Log P: 0.54032326
• 摩尔折射率: 89.1724 cm^3
• 极化性: 36.17434 Å^3
• 极化表面积: 110.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.05
• LOG S: -2.67
• 极化表面积: 110.96 Å^2
• 可自由旋转的化学键: 2