ethyl 3-[(4-fluorophenyl)methyl]-1-(4-oxo-4-phenylbutanoyl)piperidine-3-carboxylate

• ChemBase编号: 779427
• 分子式: C25H28FNO4
• 平均质量: 425.4925232
• 单一同位素质量: 425.2002366
• SMILES: C1(CN(C(=O)CCC(=O)c2ccccc2)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCC(=O)c1ccccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H28FNO4/c1-2-31-24(30)25(17-19-9-11-21(26)12-10-19)15-6-16-27(18-25)23(29)14-13-22(28)20-7-4-3-5-8-20/h3-5,7-12H,2,6,13-18H2,1H3
• InChIKey: GIOWYJRXXFBEML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-fluorophenyl)methyl]-1-(4-oxo-4-phenylbutanoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(4-fluorophenyl)methyl]-1-(4-oxo-4-phenylbutanoyl)piperidine-3-carboxylate
• 别名: ethyl 3-(4-fluorobenzyl)-1-(4-oxo-4-phenylbutanoyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.96375
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0049744
• LogD (pH = 7.4): 4.0049744
• Log P: 4.0049744
• 摩尔折射率: 116.1287 cm^3
• 极化性: 44.82674 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: 4.87
• LOG S: -4.87
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7