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

• ChemBase ID: 760323
• Molecular Formular: C13H17F3N2O2
• Molecular Mass: 290.2814896
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3,5-dimethyl-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1H-pyridin-4-one
• Synonyms: 3,5-dimethyl-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}pyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.837847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6349925
• LogD (pH = 7.4): 1.7238653
• Log P: 1.7251247
• Molar Refractivity: 69.615 cm^3
• Polarizability: 25.52261 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -1.5
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3