2-methyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase ID: 654665
• Molecular Formular: C12H13F3N2O3
• Molecular Mass: 290.2384296
• Monoisotopic Mass: 290.08782695
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O3/c1-7-4-9(18)8(5-16-7)11(19)17-2-3-20-10(6-17)12(13,14)15/h4-5,10H,2-3,6H2,1H3,(H,16,18)
• InChIKey: FBYOAAOUILVJSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.122751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4998394
• LogD (pH = 7.4): 0.49983197
• Log P: 0.4998398
• Molar Refractivity: 65.3202 cm^3
• Polarizability: 23.566078 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.73
• LOG S: -2.0
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 2