1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 276027
• 分子式: C14H15F3N2O2
• 平均质量: 300.2763096
• 单一同位素质量: 300.10856239
• SMILES: N1(C(C(C(=O)N)CCC1=O)c1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: NC(=O)C1CCC(=O)N(C1c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C14H15F3N2O2/c1-19-11(20)7-6-10(13(18)21)12(19)8-2-4-9(5-3-8)14(15,16)17/h2-5,10,12H,6-7H2,1H3,(H2,18,21)
• InChIKey: HYCPDMXJEVHVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
• 别名: 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide

登记号

• MDL号: MFCD19382012
• PubChem SID: 164331937
• PubChem CID: 54593973

理论计算性质

• Acid pKa: 14.421654
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3224331
• LogD (pH = 7.4): 1.3224335
• Log P: 1.3224335
• 摩尔折射率: 69.9202 cm^3
• 极化性: 26.106594 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 239 - 241°C
• 疏水性(logP): 1.281

产品相关信息

• 纯度: 95%