ethyl 1-(4-oxo-4-phenylbutanoyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 474347
• 分子式: C26H31NO5
• 平均质量: 437.52804
• 单一同位素质量: 437.2202231
• SMILES: C1(CN(C(=O)CCC(=O)c2ccccc2)CCC1)(C(=O)OCC)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCC(=O)c1ccccc1)CCOc1ccccc1
• InChI: InChI=1S/C26H31NO5/c1-2-31-25(30)26(17-19-32-22-12-7-4-8-13-22)16-9-18-27(20-26)24(29)15-14-23(28)21-10-5-3-6-11-21/h3-8,10-13H,2,9,14-20H2,1H3
• InChIKey: GQRCQJROOVFXOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-oxo-4-phenylbutanoyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(4-oxo-4-phenylbutanoyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-(4-oxo-4-phenylbutanoyl)-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.963784
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6259415
• LogD (pH = 7.4): 3.6259418
• Log P: 3.6259418
• 摩尔折射率: 122.0059 cm^3
• 极化性: 47.68065 Å^3
• 极化表面积: 72.91 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: 5
• 质子供体: 0
• Log P: 4.93
• LOG S: -4.49
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 9