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

• ChemBase编号: 618860
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c12c(nc(cc1O)CN1CCN(Cc3ccncc3)CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H21FN4O/c21-16-1-2-19-18(11-16)20(26)12-17(23-19)14-25-9-7-24(8-10-25)13-15-3-5-22-6-4-15/h1-6,11-12H,7-10,13-14H2,(H,23,26)
• InChIKey: PQUBVRLDZVJCPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.969432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47018555
• LogD (pH = 7.4): 2.0425713
• Log P: 2.346826
• 摩尔折射率: 98.7029 cm^3
• 极化性: 39.259686 Å^3
• 极化表面积: 52.49 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -0.55
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4