2-{1-[(2-ethoxyphenyl)methyl]-4-[(6-ethoxyquinolin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 444618
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2nc3c(cc(cc3)OCC)cc2)CC1)CCO
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CCN(C(C1)CCO)Cc1ccccc1OCC
• InChI: InChI=1S/C27H35N3O3/c1-3-32-25-11-12-26-21(17-25)9-10-23(28-26)19-29-14-15-30(24(20-29)13-16-31)18-22-7-5-6-8-27(22)33-4-2/h5-12,17,24,31H,3-4,13-16,18-20H2,1-2H3
• InChIKey: GEACFDKUFUTDHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(6-ethoxyquinolin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(6-ethoxyquinolin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-ethoxybenzyl)-4-[(6-ethoxy-2-quinolinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4397013
• LogD (pH = 7.4): 3.1254697
• Log P: 3.55326
• 摩尔折射率: 131.914 cm^3
• 极化性: 52.963623 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.93
• LOG S: -2.6
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 6