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

• ChemBase ID: 704059
• Molecular Formular: C18H24F3N3O2
• Molecular Mass: 371.3972696
• Monoisotopic Mass: 371.18206168
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C18H24F3N3O2/c1-3-23(4-2)16(25)11-15-17(26)22-8-9-24(15)12-13-6-5-7-14(10-13)18(19,20)21/h5-7,10,15H,3-4,8-9,11-12H2,1-2H3,(H,22,26)
• InChIKey: TWONNWIQRJXKPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.738716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5213282
• LogD (pH = 7.4): 1.7918253
• Log P: 1.7966607
• Molar Refractivity: 93.051 cm^3
• Polarizability: 34.88747 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.88
• LOG S: -2.66
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7