4,4,4-trifluoro-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one

• ChemBase ID: 493973
• Molecular Formular: C16H21F3N2O2
• Molecular Mass: 330.3453496
• Monoisotopic Mass: 330.15551258
• SMILES: N1(C(=O)CCC(F)(F)F)CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O2/c17-16(18,19)7-6-15(22)21-10-8-20(9-11-21)12-13-23-14-4-2-1-3-5-14/h1-5H,6-13H2
• InChIKey: VIHRROOCXVZBDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
• IUPAC Traditional name: 4,4,4-trifluoro-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
• Synonyms: 1-(2-phenoxyethyl)-4-(4,4,4-trifluorobutanoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9856667
• LogD (pH = 7.4): 2.1583834
• Log P: 2.243499
• Molar Refractivity: 80.8728 cm^3
• Polarizability: 30.691223 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.62
• LOG S: -3.85
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7