6-fluoro-2-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 844482
• 分子式: C16H19FN2O3
• 平均质量: 306.3320632
• 单一同位素质量: 306.1379707
• SMILES: c12c(nc(cc1O)CN1CC(O)(CO)CCC1)ccc(c2)F
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C16H19FN2O3/c17-11-2-3-14-13(6-11)15(21)7-12(18-14)8-19-5-1-4-16(22,9-19)10-20/h2-3,6-7,20,22H,1,4-5,8-10H2,(H,18,21)
• InChIKey: MSFZHRNTOUBYIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: 6-fluoro-2-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.948989
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3663825
• LogD (pH = 7.4): 0.8866767
• Log P: 1.002035
• 摩尔折射率: 79.8825 cm^3
• 极化性: 32.13036 Å^3
• 极化表面积: 76.82 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: 5
• 质子供体: 3
• Log P: 1.02
• LOG S: -1.3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 3