8-fluoro-2-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 526955
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: N1(C(c2cnccc2)CCCC1)Cc1nc2c(c(c1)O)cccc2F
• Canonical SMILES: Fc1cccc2c1nc(CN1CCCCC1c1cccnc1)cc2O
• InChI: InChI=1S/C20H20FN3O/c21-17-7-3-6-16-19(25)11-15(23-20(16)17)13-24-10-2-1-8-18(24)14-5-4-9-22-12-14/h3-7,9,11-12,18H,1-2,8,10,13H2,(H,23,25)
• InChIKey: RLCLURNCUYHEHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: 8-fluoro-2-[(2-pyridin-3-ylpiperidin-1-yl)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.969028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4021637
• LogD (pH = 7.4): 3.3585274
• Log P: 3.4098396
• 摩尔折射率: 94.465 cm^3
• 极化性: 37.740364 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: 3.03
• LOG S: -1.94
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3