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

• ChemBase编号: 668992
• 分子式: C24H25F2NO4
• 平均质量: 429.4564064
• 单一同位素质量: 429.17516473
• SMILES: C1(CN(C(=O)c2ccc(C(=O)C)cc2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(cc1)C(=O)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H25F2NO4/c1-3-31-23(30)24(14-19-9-10-20(25)13-21(19)26)11-4-12-27(15-24)22(29)18-7-5-17(6-8-18)16(2)28/h5-10,13H,3-4,11-12,14-15H2,1-2H3
• InChIKey: SAJVGWWWBTZDDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.864982
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9803965
• LogD (pH = 7.4): 3.9803967
• Log P: 3.9803967
• 摩尔折射率: 112.708 cm^3
• 极化性: 42.494217 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: 4.26
• LOG S: -4.28
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5