2-[1-(2-methylpropyl)-4-{[4-(trifluoromethoxy)phenyl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase ID: 817862
• Molecular Formular: C18H27F3N2O2
• Molecular Mass: 360.4143896
• Monoisotopic Mass: 360.20246277
• SMILES: N1(C(CN(Cc2ccc(OC(F)(F)F)cc2)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C18H27F3N2O2/c1-14(2)11-23-9-8-22(13-16(23)7-10-24)12-15-3-5-17(6-4-15)25-18(19,20)21/h3-6,14,16,24H,7-13H2,1-2H3
• InChIKey: ZELVXCFXIVDODD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methylpropyl)-4-{[4-(trifluoromethoxy)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(2-methylpropyl)-4-{[4-(trifluoromethoxy)phenyl]methyl}piperazin-2-yl]ethanol
• Synonyms: 2-{1-isobutyl-4-[4-(trifluoromethoxy)benzyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.60716015
• LogD (pH = 7.4): 2.13838
• Log P: 3.8668017
• Molar Refractivity: 88.2932 cm^3
• Polarizability: 35.233845 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.57
• LOG S: -1.59
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6