ethyl 1-(2-acetamidoacetyl)-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase编号: 593600
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C1(CN(C(=O)CNC(=O)C)CCC1)(C(=O)OCC)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CNC(=O)C)CCc1ccccc1
• InChI: InChI=1S/C20H28N2O4/c1-3-26-19(25)20(12-10-17-8-5-4-6-9-17)11-7-13-22(15-20)18(24)14-21-16(2)23/h4-6,8-9H,3,7,10-15H2,1-2H3,(H,21,23)
• InChIKey: SYXBFRMPUYASGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-acetamidoacetyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-acetamidoacetyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 1-(N-acetylglycyl)-3-(2-phenylethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.139961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6224563
• LogD (pH = 7.4): 1.6224556
• Log P: 1.6224563
• 摩尔折射率: 98.6064 cm^3
• 极化性: 38.576298 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.97
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6