3,5-dimethyl-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 760323
• 分子式: C13H17F3N2O2
• 平均质量: 290.2814896
• 单一同位素质量: 290.12421245
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(C(F)(F)F)OCC1)C
• Canonical SMILES: O=c1c(C)c[nH]c(c1C)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H17F3N2O2/c1-8-5-17-10(9(2)12(8)19)6-18-3-4-20-11(7-18)13(14,15)16/h5,11H,3-4,6-7H2,1-2H3,(H,17,19)
• InChIKey: NTLMQFUGMBOXMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 3,5-dimethyl-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1H-pyridin-4-one
• 别名: 3,5-dimethyl-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}pyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.837847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6349925
• LogD (pH = 7.4): 1.7238653
• Log P: 1.7251247
• 摩尔折射率: 69.615 cm^3
• 极化性: 25.52261 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.5
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3