6-fluoro-2-{[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 654758
• 分子式: C16H17F4N3O
• 平均质量: 343.3192928
• 单一同位素质量: 343.13077506
• SMILES: c12c(nc(cc1O)CN1CCN(CC(F)(F)F)CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C16H17F4N3O/c17-11-1-2-14-13(7-11)15(24)8-12(21-14)9-22-3-5-23(6-4-22)10-16(18,19)20/h1-2,7-8H,3-6,9-10H2,(H,21,24)
• InChIKey: PEUMTJBDRVPUOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.940685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4912543
• LogD (pH = 7.4): 2.7880578
• Log P: 2.7951217
• 摩尔折射率: 81.6973 cm^3
• 极化性: 31.654362 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.86
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4