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

• ChemBase编号: 729721
• 分子式: C22H24F2N2O3
• 平均质量: 402.4343664
• 单一同位素质量: 402.17549908
• SMILES: C1(CN(C(=O)Cc2cnccc2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cc1cccnc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H24F2N2O3/c1-2-29-21(28)22(13-17-6-7-18(23)12-19(17)24)8-4-10-26(15-22)20(27)11-16-5-3-9-25-14-16/h3,5-7,9,12,14H,2,4,8,10-11,13,15H2,1H3
• InChIKey: JCXWLFOEIPZJID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.104208
• LogD (pH = 7.4): 3.1840954
• Log P: 3.1852422
• 摩尔折射率: 104.1997 cm^3
• 极化性: 39.910046 Å^3
• 极化表面积: 59.5 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: 4.64
• LOG S: -3.99
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5