6,8-dimethyl-2-{[4-(2-methylpyridin-4-yl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 550750
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c12c(nc(cc1O)CN1CCN(c3cc(ncc3)C)CC1)c(cc(c2)C)C
• Canonical SMILES: Cc1nccc(c1)N1CCN(CC1)Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C22H26N4O/c1-15-10-16(2)22-20(11-15)21(27)13-18(24-22)14-25-6-8-26(9-7-25)19-4-5-23-17(3)12-19/h4-5,10-13H,6-9,14H2,1-3H3,(H,24,27)
• InChIKey: USROGINCFAIDKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-{[4-(2-methylpyridin-4-yl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6,8-dimethyl-2-{[4-(2-methylpyridin-4-yl)piperazin-1-yl]methyl}quinolin-4-ol
• 别名: 6,8-dimethyl-2-{[4-(2-methylpyridin-4-yl)piperazin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.551105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2230177
• LogD (pH = 7.4): 2.2444224
• Log P: 3.374287
• 摩尔折射率: 109.0463 cm^3
• 极化性: 42.710888 Å^3
• 极化表面积: 52.49 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: 3.92
• LOG S: -4.18
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3