2-{1-[(2-ethoxyphenyl)methyl]-4-[(8-methoxyquinolin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 631007
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2nc3c(OC)cccc3cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C26H33N3O3/c1-3-32-24-9-5-4-7-21(24)17-29-15-14-28(19-23(29)13-16-30)18-22-12-11-20-8-6-10-25(31-2)26(20)27-22/h4-12,23,30H,3,13-19H2,1-2H3
• InChIKey: UJIQKHUYCRFNTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(8-methoxyquinolin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(8-methoxyquinolin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-ethoxybenzyl)-4-[(8-methoxy-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): 1.1210924
• LogD (pH = 7.4): 2.7914565
• Log P: 3.1964521
• 摩尔折射率: 127.1654 cm^3
• 极化性: 51.124718 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.41
• LOG S: -2.17
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 6