1-(1,2-oxazole-3-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase ID: 745170
• Molecular Formular: C18H19F3N2O2
• Molecular Mass: 352.3508696
• Monoisotopic Mass: 352.13986252
• SMILES: N1(C(=O)c2nocc2)CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: O=C(c1ccon1)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O2/c19-18(20,21)15-6-2-1-5-14(15)8-7-13-4-3-10-23(12-13)17(24)16-9-11-25-22-16/h1-2,5-6,9,11,13H,3-4,7-8,10,12H2
• InChIKey: HBFNCFPDTLHBAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2-oxazole-3-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC Traditional name: 1-(1,2-oxazole-3-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• Synonyms: 1-(3-isoxazolylcarbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1377625
• LogD (pH = 7.4): 4.1377625
• Log P: 4.1377625
• Molar Refractivity: 87.8841 cm^3
• Polarizability: 31.97578 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.34
• LOG S: -3.77
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5