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

• ChemBase编号: 506120
• 分子式: C16H16F4N2O
• 平均质量: 328.3046528
• 单一同位素质量: 328.11987602
• SMILES: C(C1CCN(Cc2nc3c(c(c2)O)cc(cc3)F)CC1)(F)(F)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C16H16F4N2O/c17-11-1-2-14-13(7-11)15(23)8-12(21-14)9-22-5-3-10(4-6-22)16(18,19)20/h1-2,7-8,10H,3-6,9H2,(H,21,23)
• InChIKey: AXKWYLXAULPYQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.945902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2259862
• LogD (pH = 7.4): 3.3307028
• Log P: 3.4075854
• 摩尔折射率: 77.7456 cm^3
• 极化性: 30.126566 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.38
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3