ethyl 1-(2-oxo-2-phenylacetyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 519332
• 分子式: C25H29NO4
• 平均质量: 407.50206
• 单一同位素质量: 407.20965841
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)C(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C25H29NO4/c1-2-30-24(29)25(15-9-12-20-10-5-3-6-11-20)16-18-26(19-17-25)23(28)22(27)21-13-7-4-8-14-21/h3-8,10-11,13-14H,2,9,12,15-19H2,1H3
• InChIKey: IXFNSCFQBZGLQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-oxo-2-phenylacetyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2-oxo-2-phenylacetyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[oxo(phenyl)acetyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.730234
• LogD (pH = 7.4): 4.730234
• Log P: 4.730234
• 摩尔折射率: 116.1699 cm^3
• 极化性: 45.07739 Å^3
• 极化表面积: 63.68 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: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -5.46
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7