ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate

• ChemBase编号: 613254
• 分子式: C21H21F2NO5
• 平均质量: 405.3919464
• 单一同位素质量: 405.13877922
• SMILES: C1(CN(C(=O)C(=O)c2occc2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C(=O)c1ccco1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H21F2NO5/c1-2-28-20(27)21(12-14-6-7-15(22)11-16(14)23)8-4-9-24(13-21)19(26)18(25)17-5-3-10-29-17/h3,5-7,10-11H,2,4,8-9,12-13H2,1H3
• InChIKey: VISFWJXYEVIMBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-[2-furyl(oxo)acetyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3426545
• LogD (pH = 7.4): 3.3426545
• Log P: 3.3426545
• 摩尔折射率: 99.6376 cm^3
• 极化性: 37.857525 Å^3
• 极化表面积: 76.82 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: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.17
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5