[(6-ethoxyquinolin-2-yl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 735654
• 分子式: C26H40N4O
• 平均质量: 424.622
• 单一同位素质量: 424.32021192
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2nc3c(cc(cc3)OCC)cc2)CC)CC1
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN(CC1CCN(CC1)C1CCN(CC1)C)CC
• InChI: InChI=1S/C26H40N4O/c1-4-29(19-21-10-16-30(17-11-21)24-12-14-28(3)15-13-24)20-23-7-6-22-18-25(31-5-2)8-9-26(22)27-23/h6-9,18,21,24H,4-5,10-17,19-20H2,1-3H3
• InChIKey: PWFGLQFVODJLOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-ethoxyquinolin-2-yl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: [(6-ethoxyquinolin-2-yl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• 别名: N-[(6-ethoxy-2-quinolinyl)methyl]-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]ethanamine

理论计算性质

JChem

• LogD (pH = 7.4): -0.9635802
• Log P: 3.2239268
• 摩尔折射率: 129.6804 cm^3
• 极化性: 52.1278 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.822363

Provided by Chembridge

• Log P: 3.52
• LOG S: -2.25
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0