ethyl 3-benzyl-1-[(2-ethoxy-2-oxoethyl)carbamoyl]piperidine-3-carboxylate

• ChemBase编号: 608690
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C1(CN(C(=O)NCC(=O)OCC)CCC1)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)NCC(=O)OCC)Cc1ccccc1
• InChI: InChI=1S/C20H28N2O5/c1-3-26-17(23)14-21-19(25)22-12-8-11-20(15-22,18(24)27-4-2)13-16-9-6-5-7-10-16/h5-7,9-10H,3-4,8,11-15H2,1-2H3,(H,21,25)
• InChIKey: LRCDQGUTZCLEAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-[(2-ethoxy-2-oxoethyl)carbamoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-[(2-ethoxy-2-oxoethyl)carbamoyl]piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-{[(2-ethoxy-2-oxoethyl)amino]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.874077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1539867
• LogD (pH = 7.4): 2.1539867
• Log P: 2.1539867
• 摩尔折射率: 100.3776 cm^3
• 极化性: 39.29116 Å^3
• 极化表面积: 84.94 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: 4.0
• LOG S: -5.08
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5