ethyl 1-(2,5-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 593905
• 分子式: C22H22F3NO3
• 平均质量: 405.4101896
• 单一同位素质量: 405.15517823
• SMILES: C(=O)(c1c(ccc(c1)F)F)N1CC(C(=O)OCC)(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(F)ccc1F)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H22F3NO3/c1-2-29-21(28)22(13-15-4-6-16(23)7-5-15)10-3-11-26(14-22)20(27)18-12-17(24)8-9-19(18)25/h4-9,12H,2-3,10-11,13-14H2,1H3
• InChIKey: PVPXDRSBYSLVCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,5-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2,5-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(2,5-difluorobenzoyl)-3-(4-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.565451
• LogD (pH = 7.4): 4.565451
• Log P: 4.565451
• 摩尔折射率: 102.5216 cm^3
• 极化性: 38.48461 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.79
• LOG S: -4.51
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4