ethyl 1-[(4-acetamidophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 719927
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C1(C(=O)OCC)(CN(Cc2ccc(NC(=O)C)cc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ccc(cc1)NC(=O)C)C(=O)OCC
• InChI: InChI=1S/C20H30N2O4/c1-4-26-19(24)20(11-13-25-3)10-5-12-22(15-20)14-17-6-8-18(9-7-17)21-16(2)23/h6-9H,4-5,10-15H2,1-3H3,(H,21,23)
• InChIKey: DZBLTIVFYWMKNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-acetamidophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(4-acetamidophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[4-(acetylamino)benzyl]-3-(2-methoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98717135
• LogD (pH = 7.4): 0.6930642
• Log P: 2.091104
• 摩尔折射率: 102.9912 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: 2.66
• LOG S: -3.22
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6