ethyl 1-[(4-acetamidophenyl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 637510
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C1(C(=O)OCC)(CCN(Cc2ccc(NC(=O)C)cc2)CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1ccc(cc1)NC(=O)C)C(=O)OCC
• InChI: InChI=1S/C20H30N2O4/c1-4-26-19(24)20(11-14-25-3)9-12-22(13-10-20)15-17-5-7-18(8-6-17)21-16(2)23/h5-8H,4,9-15H2,1-3H3,(H,21,23)
• InChIKey: QTACBHLFIQYFMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-acetamidophenyl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(4-acetamidophenyl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[4-(acetylamino)benzyl]-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6128841
• LogD (pH = 7.4): 1.1584374
• Log P: 1.9351965
• 摩尔折射率: 103.1452 cm^3
• 极化性: 39.561886 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.99
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6