2-(4-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol

• ChemBase编号: 646221
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CC(N(CC1)C)CCO)c1ccc(cc1)OC
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cc2ccc(cc2nc1c1ccc(cc1)OC)C
• InChI: InChI=1S/C25H31N3O2/c1-18-4-5-20-15-21(16-28-12-11-27(2)22(17-28)10-13-29)25(26-24(20)14-18)19-6-8-23(30-3)9-7-19/h4-9,14-15,22,29H,10-13,16-17H2,1-3H3
• InChIKey: BRYLWTLKSMIBHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}-1-methylpiperazin-2-yl)ethanol
• 别名: 2-(4-{[2-(4-methoxyphenyl)-7-methyl-3-quinolinyl]methyl}-1-methyl-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69155425
• LogD (pH = 7.4): 2.3918347
• Log P: 3.7378674
• 摩尔折射率: 121.6686 cm^3
• 极化性: 49.96247 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.16
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6