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

• ChemBase ID: 409049
• Molecular Formular: C18H19F3N6O2
• Molecular Mass: 408.3776696
• Monoisotopic Mass: 408.15215854
• SMILES: c1(nonc1C)N1CCN(Cc2nc(no2)Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: Cc1nonc1N1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N6O2/c1-12-17(25-29-23-12)27-7-5-26(6-8-27)11-16-22-15(24-28-16)10-13-3-2-4-14(9-13)18(19,20)21/h2-4,9H,5-8,10-11H2,1H3
• InChIKey: PWARHMXTBPQPTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.309981
• LogD (pH = 7.4): 3.4828825
• Log P: 3.485599
• Molar Refractivity: 101.688 cm^3
• Polarizability: 35.68889 Å^3
• Polar Surface Area: 84.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.21
• LOG S: -3.74
• Polar Surface Area: 84.32 Å^2
• Rotatable Bonds: 5