ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate

• ChemBase编号: 823435
• 分子式: C23H23F2NO4
• 平均质量: 415.4298264
• 单一同位素质量: 415.15951466
• SMILES: C1(CN(C(=O)C(=O)c2ccccc2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C(=O)c1ccccc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H23F2NO4/c1-2-30-22(29)23(14-17-9-10-18(24)13-19(17)25)11-6-12-26(15-23)21(28)20(27)16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3
• InChIKey: ZRXMRKAYWHLURB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2824078
• LogD (pH = 7.4): 4.2824078
• Log P: 4.2824078
• 摩尔折射率: 107.2467 cm^3
• 极化性: 40.869114 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.4
• LOG S: -4.04
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5