2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{[4-(trifluoromethoxy)phenyl]methyl}acetamide

• ChemBase ID: 492045
• Molecular Formular: C17H22F3N3O3
• Molecular Mass: 373.3700896
• Monoisotopic Mass: 373.16132624
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(OC(F)(F)F)cc1)C(C)C
• Canonical SMILES: CC(N1CCNC(=O)C1CC(=O)NCc1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C17H22F3N3O3/c1-11(2)23-8-7-21-16(25)14(23)9-15(24)22-10-12-3-5-13(6-4-12)26-17(18,19)20/h3-6,11,14H,7-10H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: KCOQDAROBWEVKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{[4-(trifluoromethoxy)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{[4-(trifluoromethoxy)phenyl]methyl}acetamide
• Synonyms: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-[4-(trifluoromethoxy)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.70503
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.55864066
• LogD (pH = 7.4): 2.0018606
• Log P: 2.1860147
• Molar Refractivity: 84.9211 cm^3
• Polarizability: 33.831646 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.03
• LOG S: -1.86
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5