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

• ChemBase ID: 654538
• Molecular Formular: C16H19F3N4O2
• Molecular Mass: 356.3428696
• Monoisotopic Mass: 356.14601053
• SMILES: n1c(noc1C)CN1CCN(Cc2c(OC(F)(F)F)cccc2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H19F3N4O2/c1-12-20-15(21-25-12)11-23-8-6-22(7-9-23)10-13-4-2-3-5-14(13)24-16(17,18)19/h2-5H,6-11H2,1H3
• InChIKey: KZCHWNBZRWRDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7284513
• LogD (pH = 7.4): 3.5067415
• Log P: 3.535397
• Molar Refractivity: 82.9012 cm^3
• Polarizability: 32.03019 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.9
• LOG S: -2.41
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 6