6-fluoro-2-{[4-(3-hydroxyphenyl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 339933
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c12c(nc(cc1O)CN1CCN(c3cc(O)ccc3)CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)c1cccc(c1)O
• InChI: InChI=1S/C20H20FN3O2/c21-14-4-5-19-18(10-14)20(26)11-15(22-19)13-23-6-8-24(9-7-23)16-2-1-3-17(25)12-16/h1-5,10-12,25H,6-9,13H2,(H,22,26)
• InChIKey: OQZVBPGFDPSSCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.5463295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5757556
• LogD (pH = 7.4): 3.3903997
• Log P: 3.42758
• 摩尔折射率: 98.7266 cm^3
• 极化性: 38.533787 Å^3
• 极化表面积: 59.83 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: 2
• Log P: 2.84
• LOG S: -3.19
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3