ethyl 1-(2-acetamidoacetyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 434012
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C1(CN(C(=O)CNC(=O)C)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CNC(=O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H28N2O5/c1-4-27-19(25)20(12-16-7-5-8-17(11-16)26-3)9-6-10-22(14-20)18(24)13-21-15(2)23/h5,7-8,11H,4,6,9-10,12-14H2,1-3H3,(H,21,23)
• InChIKey: LZNLTHYLZRDJIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-acetamidoacetyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-acetamidoacetyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(N-acetylglycyl)-3-(3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.0202163
• LogD (pH = 7.4): 1.0202152
• Log P: 1.0202163
• 摩尔折射率: 100.4686 cm^3
• 极化性: 39.27465 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.908405
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.25
• LOG S: -2.39
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5