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

• ChemBase ID: 707384
• Molecular Formular: C16H20F3N3O2
• Molecular Mass: 343.3441096
• Monoisotopic Mass: 343.15076156
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCNC(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O2/c1-2-20-14(23)9-13-15(24)21-7-8-22(13)10-11-5-3-4-6-12(11)16(17,18)19/h3-6,13H,2,7-10H2,1H3,(H,20,23)(H,21,24)
• InChIKey: RFCQPWXNAAHPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.58459
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.88454
• LogD (pH = 7.4): 1.209914
• Log P: 1.2161766
• Molar Refractivity: 83.4057 cm^3
• Polarizability: 31.253227 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.42
• LOG S: -2.06
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6