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

• ChemBase编号: 827866
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(nc2c(cc1CO)ccc(c2)C)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: OCc1cc2ccc(cc2nc1N1CCN(CC1)CCOc1ccccc1)C
• InChI: InChI=1S/C23H27N3O2/c1-18-7-8-19-16-20(17-27)23(24-22(19)15-18)26-11-9-25(10-12-26)13-14-28-21-5-3-2-4-6-21/h2-8,15-16,27H,9-14,17H2,1H3
• InChIKey: DERKSUNGKLBCSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.67853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9734355
• LogD (pH = 7.4): 3.690783
• Log P: 4.0706425
• 摩尔折射率: 113.1808 cm^3
• 极化性: 44.452873 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.81
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6