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

• ChemBase ID: 651542
• Molecular Formular: C11H11F3N2O3
• Molecular Mass: 276.2118496
• Monoisotopic Mass: 276.07217688
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C11H11F3N2O3/c12-11(13,14)8-6-16(3-4-19-8)10(18)7-1-2-9(17)15-5-7/h1-2,5,8H,3-4,6H2,(H,15,17)
• InChIKey: CZPRJPAIKWFCBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.587108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11131597
• LogD (pH = 7.4): -0.111561865
• Log P: -0.11131185
• Molar Refractivity: 59.8549 cm^3
• Polarizability: 21.778852 Å^3
• Polar Surface Area: 58.64 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: -0.91
• LOG S: -1.75
• Polar Surface Area: 62.4 Å^2