2-(1-methyl-4-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 556914
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CC(N(CC1)C)CCO)c1cc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cc2ccc(cc2nc1c1cccc(c1)C)C
• InChI: InChI=1S/C25H31N3O/c1-18-5-4-6-21(13-18)25-22(15-20-8-7-19(2)14-24(20)26-25)16-28-11-10-27(3)23(17-28)9-12-29/h4-8,13-15,23,29H,9-12,16-17H2,1-3H3
• InChIKey: JXTAFCCKJJCOGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3223146
• LogD (pH = 7.4): 3.0024126
• Log P: 4.40896
• 摩尔折射率: 120.2466 cm^3
• 极化性: 49.270355 Å^3
• 极化表面积: 39.6 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: 3.01
• LOG S: -3.6
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5