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

• ChemBase编号: 707184
• 分子式: C23H24F3NO4
• 平均质量: 435.4361696
• 单一同位素质量: 435.16574291
• SMILES: C1(CN(C(=O)c2cc(c(cc2)OC)F)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(c(c1)F)OC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H24F3NO4/c1-3-31-22(29)23(13-16-5-7-17(24)12-18(16)25)9-4-10-27(14-23)21(28)15-6-8-20(30-2)19(26)11-15/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3
• InChIKey: OYZXALDFFZJTQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4077797
• LogD (pH = 7.4): 4.4077797
• Log P: 4.4077797
• 摩尔折射率: 108.9848 cm^3
• 极化性: 41.03704 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: 4.75
• LOG S: -4.43
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4