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

• ChemBase编号: 531902
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: N1(C(c2ncccc2)CCCC1)Cc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C20H20FN3O/c21-14-7-8-17-16(11-14)20(25)12-15(23-17)13-24-10-4-2-6-19(24)18-5-1-3-9-22-18/h1,3,5,7-9,11-12,19H,2,4,6,10,13H2,(H,23,25)
• InChIKey: VEDOIUIJCIBQMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9416895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9697146
• LogD (pH = 7.4): 3.6211863
• Log P: 3.6435008
• 摩尔折射率: 94.0179 cm^3
• 极化性: 37.735027 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -1.91
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3