2-(1H-imidazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 850823
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: N1(C(=O)Cn2cncc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)Cn1cncc1)c1ccccc1C
• InChI: InChI=1S/C17H22N4O/c1-14-5-3-4-6-16(14)20-9-10-21(15(2)11-20)17(22)12-19-8-7-18-13-19/h3-8,13,15H,9-12H2,1-2H3
• InChIKey: CHKJGWOKNLMJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(imidazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethanone
• Synonyms: 1-(1H-imidazol-1-ylacetyl)-2-methyl-4-(2-methylphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3327832
• LogD (pH = 7.4): 1.8055964
• Log P: 1.8650808
• Molar Refractivity: 87.6183 cm^3
• Polarizability: 33.00987 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.59
• LOG S: -2.73
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3