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

• ChemBase ID: 547553
• Molecular Formular: C18H24F3N3O2
• Molecular Mass: 371.3972696
• Monoisotopic Mass: 371.18206168
• SMILES: C(C(=O)N(C(C)C)C)C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O2/c1-12(2)23(3)16(25)10-15-17(26)22-7-8-24(15)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: PQQNGWHWARYJLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-N-methyl-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• Synonyms: N-isopropyl-N-methyl-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): 1.5810953
• LogD (pH = 7.4): 1.8515924
• Log P: 1.8564277
• Molar Refractivity: 92.7212 cm^3
• Polarizability: 34.88747 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: 3.01
• LOG S: -1.95
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4