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

• ChemBase编号: 573022
• 分子式: C23H25F2NO4
• 平均质量: 417.4457064
• 单一同位素质量: 417.17516473
• SMILES: C1(CN(C(=O)c2c(OC)cccc2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccccc1OC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H25F2NO4/c1-3-30-22(28)23(14-16-9-10-17(24)13-19(16)25)11-6-12-26(15-23)21(27)18-7-4-5-8-20(18)29-2/h4-5,7-10,13H,3,6,11-12,14-15H2,1-2H3
• InChIKey: IBNFXNUNNXQVAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2650776
• LogD (pH = 7.4): 4.265078
• Log P: 4.265078
• 摩尔折射率: 108.7684 cm^3
• 极化性: 41.28082 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: 4.76
• LOG S: -4.11
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4