N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase ID: 824441
• Molecular Formular: C20H24F3N5O2
• Molecular Mass: 423.4320696
• Monoisotopic Mass: 423.18820969
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1[nH]cc(n1)C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H24F3N5O2/c1-13-10-25-17(26-13)12-27(2)18(29)9-16-19(30)24-7-8-28(16)11-14-5-3-4-6-15(14)20(21,22)23/h3-6,10,16H,7-9,11-12H2,1-2H3,(H,24,30)(H,25,26)
• InChIKey: KDESSOIEZCQGQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC Traditional name: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• Synonyms: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.523917
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11461995
• LogD (pH = 7.4): 0.8667428
• Log P: 0.89358443
• Molar Refractivity: 105.0397 cm^3
• Polarizability: 39.41329 Å^3
• Polar Surface Area: 81.33 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: 1.99
• LOG S: -2.52
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6