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

• ChemBase编号: 623781
• 分子式: C18H16FN3O
• 平均质量: 309.3375432
• 单一同位素质量: 309.12774037
• SMILES: N1(CC(C1)c1cnccc1)Cc1nc2c(c(c1)O)cccc2F
• Canonical SMILES: Fc1cccc2c1nc(CN1CC(C1)c1cccnc1)cc2O
• InChI: InChI=1S/C18H16FN3O/c19-16-5-1-4-15-17(23)7-14(21-18(15)16)11-22-9-13(10-22)12-3-2-6-20-8-12/h1-8,13H,9-11H2,(H,21,23)
• InChIKey: QAOYHRVEVQPVAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.967818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4388546
• LogD (pH = 7.4): 2.2436519
• Log P: 2.2767956
• 摩尔折射率: 85.448 cm^3
• 极化性: 33.977524 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: 2.11
• LOG S: -0.95
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3