ethyl 1-(2,4-difluorobenzoyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 516260
• 分子式: C23H25F2NO4
• 平均质量: 417.4457064
• 单一同位素质量: 417.17516473
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(cc3)OC)CC2)c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccc(cc1F)F)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H25F2NO4/c1-3-30-22(28)23(15-16-4-7-18(29-2)8-5-16)10-12-26(13-11-23)21(27)19-9-6-17(24)14-20(19)25/h4-9,14H,3,10-13,15H2,1-2H3
• InChIKey: MHFUJIQATLFETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,4-difluorobenzoyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,4-difluorobenzoyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(2,4-difluorobenzoyl)-4-(4-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1091704
• LogD (pH = 7.4): 4.1091704
• Log P: 4.1091704
• 摩尔折射率: 108.9224 cm^3
• 极化性: 41.279903 Å^3
• 极化表面积: 55.84 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: 3.58
• LOG S: -4.45
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4