(8-methyl-2-{4-[(2-methylphenyl)methyl]piperazin-1-yl}quinolin-3-yl)methanol

• ChemBase编号: 402361
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C23H27N3O/c1-17-6-3-4-8-20(17)15-25-10-12-26(13-11-25)23-21(16-27)14-19-9-5-7-18(2)22(19)24-23/h3-9,14,27H,10-13,15-16H2,1-2H3
• InChIKey: AWWCGSMJWIRZRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (8-methyl-2-{4-[(2-methylphenyl)methyl]piperazin-1-yl}quinolin-3-yl)methanol
• IUPAC传统名: (8-methyl-2-{4-[(2-methylphenyl)methyl]piperazin-1-yl}quinolin-3-yl)methanol
• 别名: {8-methyl-2-[4-(2-methylbenzyl)-1-piperazinyl]-3-quinolinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.684781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0886564
• LogD (pH = 7.4): 3.8870156
• Log P: 4.6644874
• 摩尔折射率: 112.2824 cm^3
• 极化性: 43.73402 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.82
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4