ethyl 1-(2-oxo-2-phenylacetyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 537018
• 分子式: C24H27NO5
• 平均质量: 409.47488
• 单一同位素质量: 409.18892297
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)C(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C24H27NO5/c1-2-29-23(28)24(15-18-30-20-11-7-4-8-12-20)13-16-25(17-14-24)22(27)21(26)19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3
• InChIKey: ZPUFMDNJJMBVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-oxo-2-phenylacetyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2-oxo-2-phenylacetyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[oxo(phenyl)acetyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6047657
• LogD (pH = 7.4): 3.6047657
• Log P: 3.6047657
• 摩尔折射率: 113.0615 cm^3
• 极化性: 43.995667 Å^3
• 极化表面积: 72.91 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: 0
• Log P: 3.31
• LOG S: -4.05
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 7