ethyl 1-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 443957
• 分子式: C21H30N2O6
• 平均质量: 406.4727
• 单一同位素质量: 406.21038669
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)NCC(=O)OCC
• InChI: InChI=1S/C21H30N2O6/c1-3-27-18(24)16-22-20(26)23-13-10-21(11-14-23,19(25)28-4-2)12-15-29-17-8-6-5-7-9-17/h5-9H,3-4,10-16H2,1-2H3,(H,22,26)
• InChIKey: LAQJWDXLZJTTLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[(2-ethoxy-2-oxoethyl)amino]carbonyl}-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.563761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7617483
• LogD (pH = 7.4): 1.7617482
• Log P: 1.7617483
• 摩尔折射率: 106.6252 cm^3
• 极化性: 41.83344 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.22
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 7