N-(3-acetamidophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

• ChemBase ID: 368012
• Molecular Formular: C15H19F3N4O2
• Molecular Mass: 344.3321696
• Monoisotopic Mass: 344.14601053
• SMILES: C(=O)(N1CCN(CC(F)(F)F)CC1)Nc1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)NC(=O)N1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C15H19F3N4O2/c1-11(23)19-12-3-2-4-13(9-12)20-14(24)22-7-5-21(6-8-22)10-15(16,17)18/h2-4,9H,5-8,10H2,1H3,(H,19,23)(H,20,24)
• InChIKey: NDEGYWJLSYPZJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetamidophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(3-acetamidophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
• Synonyms: N-[3-(acetylamino)phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.079084
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3646688
• LogD (pH = 7.4): 1.3646878
• Log P: 1.364689
• Molar Refractivity: 85.7543 cm^3
• Polarizability: 30.604952 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.51
• LOG S: -3.0
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4