8-fluoro-2-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 471198
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C(=O)(C1CN(Cc2nc3c(c(c2)O)cccc3F)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C20H24FN3O2/c21-17-7-3-6-16-18(25)11-15(22-19(16)17)13-23-8-4-5-14(12-23)20(26)24-9-1-2-10-24/h3,6-7,11,14H,1-2,4-5,8-10,12-13H2,(H,22,25)
• InChIKey: VZYDHYBVRUCSIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: 8-fluoro-2-{[3-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.981007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6437484
• LogD (pH = 7.4): 2.0754802
• Log P: 2.2681308
• 摩尔折射率: 97.5816 cm^3
• 极化性: 38.73221 Å^3
• 极化表面积: 56.67 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: 2.63
• LOG S: -4.05
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3