1-(5-ethyl-1,2-oxazole-4-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase ID: 728488
• Molecular Formular: C20H23F3N2O2
• Molecular Mass: 380.4040296
• Monoisotopic Mass: 380.17116265
• SMILES: c1(C(=O)N2CC(CCc3c(C(F)(F)F)cccc3)CCC2)c(onc1)CC
• Canonical SMILES: CCc1oncc1C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H23F3N2O2/c1-2-18-16(12-24-27-18)19(26)25-11-5-6-14(13-25)9-10-15-7-3-4-8-17(15)20(21,22)23/h3-4,7-8,12,14H,2,5-6,9-11,13H2,1H3
• InChIKey: QPSVXVZSNQRXKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethyl-1,2-oxazole-4-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC Traditional name: 1-(5-ethyl-1,2-oxazole-4-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• Synonyms: 1-[(5-ethyl-4-isoxazolyl)carbonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4739957
• LogD (pH = 7.4): 4.473996
• Log P: 4.473996
• Molar Refractivity: 97.9298 cm^3
• Polarizability: 35.53452 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.33
• LOG S: -4.82
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 6