1-{[3-(difluoromethoxy)phenyl]methyl}-4-(2-phenoxyethyl)piperazine

• ChemBase ID: 539765
• Molecular Formular: C20H24F2N2O2
• Molecular Mass: 362.4135664
• Monoisotopic Mass: 362.18058446
• SMILES: N1(Cc2cc(OC(F)F)ccc2)CCN(CC1)CCOc1ccccc1
• Canonical SMILES: FC(Oc1cccc(c1)CN1CCN(CC1)CCOc1ccccc1)F
• InChI: InChI=1S/C20H24F2N2O2/c21-20(22)26-19-8-4-5-17(15-19)16-24-11-9-23(10-12-24)13-14-25-18-6-2-1-3-7-18/h1-8,15,20H,9-14,16H2
• InChIKey: LAFSGLJNUUHODR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(difluoromethoxy)phenyl]methyl}-4-(2-phenoxyethyl)piperazine
• IUPAC Traditional name: 1-{[3-(difluoromethoxy)phenyl]methyl}-4-(2-phenoxyethyl)piperazine
• Synonyms: 1-[3-(difluoromethoxy)benzyl]-4-(2-phenoxyethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7610164
• LogD (pH = 7.4): 3.518435
• Log P: 4.1748986
• Molar Refractivity: 97.6751 cm^3
• Polarizability: 37.71969 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.83
• LOG S: -3.25
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 8