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

• ChemBase编号: 581378
• 分子式: C24H25F2NO5
• 平均质量: 445.4558064
• 单一同位素质量: 445.17007935
• SMILES: C1(CN(C(=O)c2cc(C(=O)OC)ccc2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccc(c1)C(=O)OC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H25F2NO5/c1-3-32-23(30)24(14-18-8-9-19(25)13-20(18)26)10-5-11-27(15-24)21(28)16-6-4-7-17(12-16)22(29)31-2/h4,6-9,12-13H,3,5,10-11,14-15H2,1-2H3
• InChIKey: CEVSOQXDGRKTJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.426226
• LogD (pH = 7.4): 4.426226
• Log P: 4.426226
• 摩尔折射率: 114.3305 cm^3
• 极化性: 43.22289 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.65
• LOG S: -4.69
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 5