4-(2-methyl-4-phenylpyridine-3-carbonyl)-2-(trifluoromethyl)morpholine

• ChemBase ID: 355711
• Molecular Formular: C18H17F3N2O2
• Molecular Mass: 350.3349896
• Monoisotopic Mass: 350.12421245
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O2/c1-12-16(14(7-8-22-12)13-5-3-2-4-6-13)17(24)23-9-10-25-15(11-23)18(19,20)21/h2-8,15H,9-11H2,1H3
• InChIKey: LVIURYQXIHIRPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-4-phenylpyridine-3-carbonyl)-2-(trifluoromethyl)morpholine
• IUPAC Traditional name: 4-(2-methyl-4-phenylpyridine-3-carbonyl)-2-(trifluoromethyl)morpholine
• Synonyms: 4-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.522963
• LogD (pH = 7.4): 2.6270072
• Log P: 2.6285243
• Molar Refractivity: 86.6954 cm^3
• Polarizability: 33.332287 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.86
• LOG S: -3.34
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3