3-methyl-1-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-yl]butan-1-one

• ChemBase ID: 464479
• Molecular Formular: C22H27F3N2O2
• Molecular Mass: 408.4571896
• Monoisotopic Mass: 408.20246277
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C22H27F3N2O2/c1-14(2)11-20(28)17-5-4-10-27(12-17)13-19-15(3)29-21(26-19)16-6-8-18(9-7-16)22(23,24)25/h6-9,14,17H,4-5,10-13H2,1-3H3
• InChIKey: LBPFLZFQZIQGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-yl]butan-1-one
• IUPAC Traditional name: 3-methyl-1-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-yl]butan-1-one
• Synonyms: 3-methyl-1-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-3-piperidinyl]-1-butanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.88
• LOG S: -5.33
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 116.5684 cm^3
• Polarizability: 40.455822 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 19.214935
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1652784
• LogD (pH = 7.4): 4.7448483
• Log P: 5.030953