{2-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-8-methylquinolin-3-yl}methanol

• ChemBase编号: 442576
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(N2C(CN(c3ccc(cc3)OC)CC2)C)nc2c(cc1CO)cccc2C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)c1nc2c(C)cccc2cc1CO
• InChI: InChI=1S/C23H27N3O2/c1-16-5-4-6-18-13-19(15-27)23(24-22(16)18)26-12-11-25(14-17(26)2)20-7-9-21(28-3)10-8-20/h4-10,13,17,27H,11-12,14-15H2,1-3H3
• InChIKey: GHWNDNNKKIPXOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-8-methylquinolin-3-yl}methanol
• IUPAC传统名: {2-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-8-methylquinolin-3-yl}methanol
• 别名: {2-[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]-8-methyl-3-quinolinyl}methanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.84
• 极化表面积: 48.83 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.683171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.326092
• LogD (pH = 7.4): 4.5724216
• Log P: 4.5766172
• 摩尔折射率: 114.0091 cm^3
• 极化性: 44.054047 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4