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

• ChemBase ID: 621093
• Molecular Formular: C20H23F3N2O2
• Molecular Mass: 380.4040296
• Monoisotopic Mass: 380.17116265
• SMILES: c1(C(=O)N2CC(CCc3cc(C(F)(F)F)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H23F3N2O2/c1-13-18(14(2)27-24-13)19(26)25-10-4-6-16(12-25)9-8-15-5-3-7-17(11-15)20(21,22)23/h3,5,7,11,16H,4,6,8-10,12H2,1-2H3
• InChIKey: CXDUJHXLHQOMLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0828347
• LogD (pH = 7.4): 4.082844
• Log P: 4.082844
• Molar Refractivity: 97.9973 cm^3
• Polarizability: 35.46011 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: 3.26
• LOG S: -4.76
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5