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

• ChemBase编号: 421404
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c12c(nc(cc1O)CN1CCC(Oc3cnccc3)CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H20FN3O2/c21-14-3-4-19-18(10-14)20(25)11-15(23-19)13-24-8-5-16(6-9-24)26-17-2-1-7-22-12-17/h1-4,7,10-12,16H,5-6,8-9,13H2,(H,23,25)
• InChIKey: QXLZCDBMNPTWDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.946789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1478244
• LogD (pH = 7.4): 2.3396385
• Log P: 2.4274445
• 摩尔折射率: 96.0244 cm^3
• 极化性: 38.41013 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.49
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4