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

• ChemBase ID: 495279
• Molecular Formular: C22H23F3N4O2
• Molecular Mass: 432.4388296
• Monoisotopic Mass: 432.17731066
• SMILES: n1c(noc1CN1CCN(Cc2c(OC)cccc2)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N4O2/c1-30-19-5-3-2-4-17(19)14-28-10-12-29(13-11-28)15-20-26-21(27-31-20)16-6-8-18(9-7-16)22(23,24)25/h2-9H,10-15H2,1H3
• InChIKey: ZZUIWBYXPIMMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8564801
• LogD (pH = 7.4): 4.2995763
• Log P: 4.482765
• Molar Refractivity: 123.0545 cm^3
• Polarizability: 42.191402 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.43
• LOG S: -3.04
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 5