4-(oxane-4-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase ID: 629597
• Molecular Formular: C18H22F3NO3
• Molecular Mass: 357.3673896
• Monoisotopic Mass: 357.15517823
• SMILES: N1(C(=O)C2CCOCC2)CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc(c1)C(F)(F)F)C1CCOCC1
• InChI: InChI=1S/C18H22F3NO3/c19-18(20,21)15-3-1-2-13(10-15)11-16-12-22(6-9-25-16)17(23)14-4-7-24-8-5-14/h1-3,10,14,16H,4-9,11-12H2
• InChIKey: WQCSDLPXUKZUTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxane-4-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC Traditional name: 4-(oxane-4-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• Synonyms: 4-(tetrahydro-2H-pyran-4-ylcarbonyl)-2-[3-(trifluoromethyl)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.5703185
• LogD (pH = 7.4): 2.570319
• Log P: 2.570319
• Molar Refractivity: 87.096 cm^3
• Polarizability: 32.851337 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

供应商提供(Chembridge)

• Log P: 1.79
• LOG S: -3.33
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0