ethyl 4-benzyl-1-[(5-acetamidoquinolin-2-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 665281
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(Cc2nc3c(c(NC(=O)C)ccc3)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc2c(n1)cccc2NC(=O)C)Cc1ccccc1
• InChI: InChI=1S/C27H31N3O3/c1-3-33-26(32)27(18-21-8-5-4-6-9-21)14-16-30(17-15-27)19-22-12-13-23-24(28-20(2)31)10-7-11-25(23)29-22/h4-13H,3,14-19H2,1-2H3,(H,28,31)
• InChIKey: NHFWXYMCMHZSJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-benzyl-1-[(5-acetamidoquinolin-2-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-benzyl-1-[(5-acetamidoquinolin-2-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-{[5-(acetylamino)-2-quinolinyl]methyl}-4-benzyl-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.531947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2327478
• LogD (pH = 7.4): 3.8139343
• Log P: 4.1016793
• 摩尔折射率: 129.9594 cm^3
• 极化性: 51.414867 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -4.69
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6