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

• ChemBase编号: 559083
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c12c(nc(cc1O)CN1CCN(CCN3CCCC3)CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)CCN1CCCC1
• InChI: InChI=1S/C20H27FN4O/c21-16-3-4-19-18(13-16)20(26)14-17(22-19)15-25-11-9-24(10-12-25)8-7-23-5-1-2-6-23/h3-4,13-14H,1-2,5-12,15H2,(H,22,26)
• InChIKey: POGOFALQJAMDTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.200643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7369453
• LogD (pH = 7.4): 0.13437203
• Log P: 1.7873275
• 摩尔折射率: 101.8073 cm^3
• 极化性: 40.57432 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.58
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5