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

• ChemBase编号: 418376
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N1(C(CN(Cc2nc3c(cc(cc3)OCC)cc2)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc2c(n1)ccc(c2)OCC
• InChI: InChI=1S/C24H35N3O2/c1-2-29-23-10-11-24-19(16-23)8-9-20(25-24)17-26-13-14-27(22(18-26)12-15-28)21-6-4-3-5-7-21/h8-11,16,21-22,28H,2-7,12-15,17-18H2,1H3
• InChIKey: YBZCGBRNKJHPAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11308116
• LogD (pH = 7.4): 1.5694277
• Log P: 3.4289207
• 摩尔折射率: 117.1038 cm^3
• 极化性: 47.493877 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.64
• LOG S: -2.99
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5