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

• ChemBase编号: 537519
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: c12c(nc(cc1O)CN1CCC(C(N3CCCC3)C)CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C21H28FN3O/c1-15(25-8-2-3-9-25)16-6-10-24(11-7-16)14-18-13-21(26)19-12-17(22)4-5-20(19)23-18/h4-5,12-13,15-16H,2-3,6-11,14H2,1H3,(H,23,26)
• InChIKey: OKJWAFIUYFEUHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.887582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7219871
• LogD (pH = 7.4): 0.17053278
• Log P: 2.3799314
• 摩尔折射率: 102.426 cm^3
• 极化性: 40.89306 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -3.97
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4