2,6-dimethyl-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine

• ChemBase编号: 95229
• 分子式: C14H17F3N2O2
• 平均质量: 302.2921896
• 单一同位素质量: 302.12421245
• SMILES: N1(C(=O)c2c(nc(cc2)C(F)(F)F)C)CC(C)OC(C1)C
• Canonical SMILES: CC1OC(C)CN(C1)C(=O)c1ccc(nc1C)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O2/c1-8-6-19(7-9(2)21-8)13(20)11-4-5-12(14(15,16)17)18-10(11)3/h4-5,8-9H,6-7H2,1-3H3
• InChIKey: FKYPAFJTDKQZBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine
• IUPAC传统名: 2,6-dimethyl-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine
• 别名: (2,6-dimethylmorpholino)[2-methyl-6-(trifluoromethyl)pyridin-3-yl]methanone

登记号

• MDL号: MFCD01312043
• PubChem SID: 162081879
• PubChem CID: 2779432

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0632734
• LogD (pH = 7.4): 2.0632842
• Log P: 2.0632844
• 摩尔折射率: 70.8782 cm^3
• 极化性: 26.27221 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true