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

• ChemBase编号: 560768
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c12c(nc(cc1O)CN1CCN(CC1)C(C)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H27N3O/c1-13(2)22-7-5-21(6-8-22)12-16-11-18(23)17-10-14(3)9-15(4)19(17)20-16/h9-11,13H,5-8,12H2,1-4H3,(H,20,23)
• InChIKey: QZKQYRNDKMVQOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.618123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6587347
• LogD (pH = 7.4): 2.4106092
• Log P: 3.497549
• 摩尔折射率: 95.2806 cm^3
• 极化性: 38.187775 Å^3
• 极化表面积: 39.6 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: 2.95
• LOG S: -3.0
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3