ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate

• ChemBase编号: 22171
• 分子式: C15H17F3N2O4
• 平均质量: 346.3016896
• 单一同位素质量: 346.11404169
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1CC(CCC1)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C15H17F3N2O4/c1-2-24-14(21)10-4-3-7-19(9-10)12-6-5-11(15(16,17)18)8-13(12)20(22)23/h5-6,8,10H,2-4,7,9H2,1H3
• InChIKey: SKUZRYOWMDKTCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
• 别名: Ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate; Ethyl 1-[2-Nitro-4-(trifluoromethyl)phenyl)-piperidine-3-carboxylate

登记号

• MDL号: MFCD01029140
• PubChem SID: 160985478
• PubChem CID: 4737358

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.630836
• LogD (pH = 7.4): 3.6308424
• Log P: 3.6308424
• 摩尔折射率: 81.5306 cm^3
• 极化性: 29.428537 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false