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

• ChemBase ID: 535589
• Molecular Formular: C18H24F3N3O2
• Molecular Mass: 371.3972696
• Monoisotopic Mass: 371.18206168
• SMILES: C1(CC(=O)N(Cc2cc(C(F)(F)F)ccc2)C)N(C(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cccc(c1)C(F)(F)F)C)C(C)C
• InChI: InChI=1S/C18H24F3N3O2/c1-12(2)24-8-7-22-17(26)15(24)10-16(25)23(3)11-13-5-4-6-14(9-13)18(19,20)21/h4-6,9,12,15H,7-8,10-11H2,1-3H3,(H,22,26)
• InChIKey: GZWNNNNMKKENJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.358752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26459652
• LogD (pH = 7.4): 1.6845546
• Log P: 1.8564277
• Molar Refractivity: 92.7212 cm^3
• Polarizability: 34.887413 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -1.82
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4