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

• ChemBase ID: 687766
• Molecular Formular: C16H21F3N2O
• Molecular Mass: 314.3459496
• Monoisotopic Mass: 314.16059796
• SMILES: N1(C(=O)CCC(F)(F)F)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O/c1-12-3-5-14(6-4-12)20-9-10-21(13(2)11-20)15(22)7-8-16(17,18)19/h3-6,13H,7-11H2,1-2H3
• InChIKey: GGPVWTUAPXACKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.406577
• LogD (pH = 7.4): 3.420387
• Log P: 3.420566
• Molar Refractivity: 80.2791 cm^3
• Polarizability: 29.520508 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.06
• LOG S: -4.11
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4