6-methyl-1-[2-(morpholin-4-yl)ethyl]-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 655974
• 分子式: C13H17F3N2O2
• 平均质量: 290.2814896
• 单一同位素质量: 290.12421245
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)CCN1CCOCC1
• Canonical SMILES: Cc1cc(cc(=O)n1CCN1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C13H17F3N2O2/c1-10-8-11(13(14,15)16)9-12(19)18(10)3-2-17-4-6-20-7-5-17/h8-9H,2-7H2,1H3
• InChIKey: YPQSBXUOILQYDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-[2-(morpholin-4-yl)ethyl]-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-[2-(morpholin-4-yl)ethyl]-4-(trifluoromethyl)pyridin-2-one
• 别名: 6-methyl-1-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.00658188
• LogD (pH = 7.4): 0.81785953
• Log P: 0.85054314
• 摩尔折射率: 71.0692 cm^3
• 极化性: 25.523113 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.59
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4