1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine

• ChemBase ID: 459396
• Molecular Formular: C17H17F3N6O2
• Molecular Mass: 394.3510896
• Monoisotopic Mass: 394.13650847
• SMILES: c1(nonc1C)N1CCN(Cc2nc(no2)c2ccc(C(F)(F)F)cc2)CC1
• Canonical SMILES: Cc1nonc1N1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N6O2/c1-11-16(24-28-22-11)26-8-6-25(7-9-26)10-14-21-15(23-27-14)12-2-4-13(5-3-12)17(18,19)20/h2-5H,6-10H2,1H3
• InChIKey: ZQLUITJPUMYYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• IUPAC Traditional name: 1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• Synonyms: 1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.153036
• LogD (pH = 7.4): 3.5155373
• Log P: 3.5228214
• Molar Refractivity: 107.7528 cm^3
• Polarizability: 34.573845 Å^3
• Polar Surface Area: 84.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.48
• LOG S: -3.55
• Polar Surface Area: 84.32 Å^2
• Rotatable Bonds: 4