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

• ChemBase编号: 660926
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C20H21FN4O/c1-14-4-3-7-22-20(14)25-10-8-24(9-11-25)13-15-12-18(26)16-5-2-6-17(21)19(16)23-15/h2-7,12H,8-11,13H2,1H3,(H,23,26)
• InChIKey: AADVYAJKHNWPOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.968001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.549565
• LogD (pH = 7.4): 3.5856495
• Log P: 3.621352
• 摩尔折射率: 99.9435 cm^3
• 极化性: 38.80253 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: 3.18
• LOG S: -3.48
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3