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

• ChemBase ID: 455337
• Molecular Formular: C21H26F3N5O2
• Molecular Mass: 437.4586496
• Monoisotopic Mass: 437.20385976
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C21H26F3N5O2/c1-3-28-10-8-25-18(28)14-27(2)19(30)12-17-20(31)26-9-11-29(17)13-15-6-4-5-7-16(15)21(22,23)24/h4-8,10,17H,3,9,11-14H2,1-2H3,(H,26,31)
• InChIKey: PSBDPWAKBRBHFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.571679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43102762
• LogD (pH = 7.4): 1.3184832
• Log P: 1.3426983
• Molar Refractivity: 110.0935 cm^3
• Polarizability: 41.228535 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.26
• LOG S: -1.19
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6