ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 514347
• 分子式: C21H24F3N3O4
• 平均质量: 439.4281696
• 单一同位素质量: 439.17189092
• SMILES: c1(CC(=O)N2CCC(C(=O)OCC)(Cc3c(C(F)(F)F)cccc3)CC2)nonc1C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Cc1nonc1C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H24F3N3O4/c1-3-30-19(29)20(13-15-6-4-5-7-16(15)21(22,23)24)8-10-27(11-9-20)18(28)12-17-14(2)25-31-26-17/h4-7H,3,8-13H2,1-2H3
• InChIKey: BTXKJGMMXSISHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9455175
• LogD (pH = 7.4): 2.9455175
• Log P: 2.9455175
• 摩尔折射率: 106.6416 cm^3
• 极化性: 39.544773 Å^3
• 极化表面积: 85.53 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: 6
• 质子供体: 0
• Log P: 4.32
• LOG S: -3.1
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 5