8-fluoro-2-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 655589
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: Fc1cccc2c1nc(CN1CCC(CC1)(O)CN1CCCC1)cc2O
• InChI: InChI=1S/C20H26FN3O2/c21-17-5-3-4-16-18(25)12-15(22-19(16)17)13-23-10-6-20(26,7-11-23)14-24-8-1-2-9-24/h3-5,12,26H,1-2,6-11,13-14H2,(H,22,25)
• InChIKey: ZAJPVGYTOWLHHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.692137
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5814335
• LogD (pH = 7.4): -0.89480245
• Log P: 1.085398
• 摩尔折射率: 99.3711 cm^3
• 极化性: 39.668133 Å^3
• 极化表面积: 59.83 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: 2
• Log P: 2.37
• LOG S: -2.84
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4