1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-phenylpiperidine

• ChemBase ID: 342965
• Molecular Formular: C22H22F2N2O
• Molecular Mass: 368.4196864
• Monoisotopic Mass: 368.17001977
• SMILES: c1(nc(c(o1)C)CN1CC(c2ccccc2)CCC1)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)c1ccccc1)c1cccc(c1F)F
• InChI: InChI=1S/C22H22F2N2O/c1-15-20(25-22(27-15)18-10-5-11-19(23)21(18)24)14-26-12-6-9-17(13-26)16-7-3-2-4-8-16/h2-5,7-8,10-11,17H,6,9,12-14H2,1H3
• InChIKey: RYHSBJNSIFNWML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-phenylpiperidine
• IUPAC Traditional name: 1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-phenylpiperidine
• Synonyms: 1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-phenylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9116994
• LogD (pH = 7.4): 3.6608481
• Log P: 4.796884
• Molar Refractivity: 112.1806 cm^3
• Polarizability: 39.019188 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.96
• LOG S: -5.58
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 4