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

• ChemBase ID: 675890
• Molecular Formular: C17H22F3N3O2
• Molecular Mass: 357.3706896
• Monoisotopic Mass: 357.16641162
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CC(NC(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C17H22F3N3O2/c1-11(2)22-15(24)9-14-16(25)21-7-8-23(14)10-12-5-3-4-6-13(12)17(18,19)20/h3-6,11,14H,7-10H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: QGUNGVUOSGUPSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.654789
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3199497
• LogD (pH = 7.4): 1.6269896
• Log P: 1.6327517
• Molar Refractivity: 87.8245 cm^3
• Polarizability: 33.06908 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: 0.77
• LOG S: -2.46
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6