N,N-diethyl-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 95232
• 分子式: C12H15F3N2O
• 平均质量: 260.2555096
• 单一同位素质量: 260.11364777
• SMILES: n1c(c(ccc1C(F)(F)F)C(=O)N(CC)CC)C
• Canonical SMILES: CCN(C(=O)c1ccc(nc1C)C(F)(F)F)CC
• InChI: InChI=1S/C12H15F3N2O/c1-4-17(5-2)11(18)9-6-7-10(12(13,14)15)16-8(9)3/h6-7H,4-5H2,1-3H3
• InChIKey: DXPPJFACLGMSCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: N,N-diethyl-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: N,N-diethyl-2-methyl-6-(trifluoromethyl)nicotinamide

登记号

• MDL号: MFCD01312060
• PubChem SID: 162081882
• PubChem CID: 2779435

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.16224
• LogD (pH = 7.4): 2.1622505
• Log P: 2.1622508
• 摩尔折射率: 62.4633 cm^3
• 极化性: 22.580694 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true