4-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase ID: 686495
• Molecular Formular: C17H22F4N2O
• Molecular Mass: 346.3629928
• Monoisotopic Mass: 346.16682621
• SMILES: C1(=O)N(CCN(C1C)Cc1cc(C(F)(F)F)c(cc1)F)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1ccc(c(c1)C(F)(F)F)F)C
• InChI: InChI=1S/C17H22F4N2O/c1-11(2)9-23-7-6-22(12(3)16(23)24)10-13-4-5-15(18)14(8-13)17(19,20)21/h4-5,8,11-12H,6-7,9-10H2,1-3H3
• InChIKey: DUSVPNLIFSFXNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC Traditional name: 4-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• Synonyms: 4-[4-fluoro-3-(trifluoromethyl)benzyl]-1-isobutyl-3-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6044319
• LogD (pH = 7.4): 3.6938603
• Log P: 3.6951282
• Molar Refractivity: 84.7601 cm^3
• Polarizability: 31.542576 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.38
• LOG S: -4.61
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5