ethyl 3-benzyl-1-[(5-acetamidoquinolin-2-yl)methyl]piperidine-3-carboxylate

• ChemBase编号: 630193
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: C1(C(=O)OCC)(CN(Cc2nc3c(c(NC(=O)C)ccc3)cc2)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc2c(n1)cccc2NC(=O)C)Cc1ccccc1
• InChI: InChI=1S/C27H31N3O3/c1-3-33-26(32)27(17-21-9-5-4-6-10-21)15-8-16-30(19-27)18-22-13-14-23-24(28-20(2)31)11-7-12-25(23)29-22/h4-7,9-14H,3,8,15-19H2,1-2H3,(H,28,31)
• InChIKey: KWSDNAVARIDFMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-[(5-acetamidoquinolin-2-yl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-[(5-acetamidoquinolin-2-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-{[5-(acetylamino)-2-quinolinyl]methyl}-3-benzyl-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.531949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6446137
• LogD (pH = 7.4): 3.4185205
• Log P: 4.2575865
• 摩尔折射率: 129.8054 cm^3
• 极化性: 51.414864 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: 4.96
• LOG S: -4.5
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6