2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase ID: 319412
• Molecular Formular: C14H16F3N3O2
• Molecular Mass: 315.2909496
• Monoisotopic Mass: 315.11946143
• SMILES: N1(C(C(=O)NCC1)CC(=O)N)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: NC(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H16F3N3O2/c15-14(16,17)10-4-2-1-3-9(10)8-20-6-5-19-13(22)11(20)7-12(18)21/h1-4,11H,5-8H2,(H2,18,21)(H,19,22)
• InChIKey: SDTAIFIDONMKBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC Traditional name: 2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• Synonyms: 2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 73.7604 cm^3
• Polarizability: 27.63065 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.427011
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3180911
• LogD (pH = 7.4): 0.62978095
• Log P: 0.6356926

供应商提供(Chembridge)

• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: -0.67
• LOG S: -2.24