6-(propan-2-yl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 570126
• Molecular Formular: C14H17F3N2O3
• Molecular Mass: 318.2915896
• Monoisotopic Mass: 318.11912707
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O3/c1-8(2)10-4-3-9(12(20)18-10)13(21)19-5-6-22-11(7-19)14(15,16)17/h3-4,8,11H,5-7H2,1-2H3,(H,18,20)
• InChIKey: ZVGKUNMPFJCOOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-isopropyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-pyridin-2-one
• Synonyms: 6-isopropyl-3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.693653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1304425
• LogD (pH = 7.4): 1.1302496
• Log P: 1.1304452
• Molar Refractivity: 74.7447 cm^3
• Polarizability: 27.157825 Å^3
• Polar Surface Area: 58.64 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: 0.56
• LOG S: -2.0
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 3