2-[4-(2,6-dimethylquinoline-3-carbonyl)-1-(2-methylpropyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 319276
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)N2CC(N(CC2)CC(C)C)CCO)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)C(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C22H31N3O2/c1-15(2)13-24-8-9-25(14-19(24)7-10-26)22(27)20-12-18-11-16(3)5-6-21(18)23-17(20)4/h5-6,11-12,15,19,26H,7-10,13-14H2,1-4H3
• InChIKey: GVLLXYSSGSAUBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,6-dimethylquinoline-3-carbonyl)-1-(2-methylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2,6-dimethylquinoline-3-carbonyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol
• 别名: 2-{4-[(2,6-dimethylquinolin-3-yl)carbonyl]-1-isobutylpiperazin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2965214
• LogD (pH = 7.4): 2.0391498
• Log P: 2.594732
• 摩尔折射率: 109.106 cm^3
• 极化性: 43.15392 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 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: -5.06
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5