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

• ChemBase编号: 645930
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c12c(nc(cc1O)CN1CCN(c3ncccc3)CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H19FN4O/c20-14-4-5-17-16(11-14)18(25)12-15(22-17)13-23-7-9-24(10-8-23)19-3-1-2-6-21-19/h1-6,11-12H,7-10,13H2,(H,22,25)
• InChIKey: CLPYCENZDVWWDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.942313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1124403
• LogD (pH = 7.4): 3.077794
• Log P: 3.1079307
• 摩尔折射率: 94.9023 cm^3
• 极化性: 37.030926 Å^3
• 极化表面积: 52.49 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: 2.69
• LOG S: -2.96
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3