N-methoxy-N-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 43454
• 分子式: C15H18F3N3O4
• 平均质量: 361.3163296
• 单一同位素质量: 361.12494073
• SMILES: c1cc(c(cc1[N+](=O)[O-])C(F)(F)F)N1CCCC(C1)C(=O)N(OC)C
• Canonical SMILES: CON(C(=O)C1CCCN(C1)c1ccc(cc1C(F)(F)F)[N+](=O)[O-])C
• InChI: InChI=1S/C15H18F3N3O4/c1-19(25-2)14(22)10-4-3-7-20(9-10)13-6-5-11(21(23)24)8-12(13)15(16,17)18/h5-6,8,10H,3-4,7,9H2,1-2H3
• InChIKey: YLEOFNJZGIPYFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methoxy-N-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: N-methoxy-N-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
• 别名: N-methoxy-N-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-3-piperidinecarboxamide; N-Methoxy-N-methyl-1-[4-nitro-2-(trifluoromethyl)-phenyl]-3-piperidinecarboxamide

登记号

• MDL号: MFCD12498689
• PubChem SID: 162048217
• PubChem CID: 45588244

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.919653
• LogD (pH = 7.4): 2.919653
• Log P: 2.919653
• 摩尔折射率: 84.9787 cm^3
• 极化性: 30.600021 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 58 - 60 °C; 58-60°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%