2-methyl-1-[(2-methyl-1H-imidazol-4-yl)methyl]-4-(4-methylphenyl)piperazine

• ChemBase ID: 523666
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: n1c(c[nH]c1C)CN1C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C17H24N4/c1-13-4-6-17(7-5-13)21-9-8-20(14(2)11-21)12-16-10-18-15(3)19-16/h4-7,10,14H,8-9,11-12H2,1-3H3,(H,18,19)
• InChIKey: TVRNRFLPLUPHGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.442452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0449562
• LogD (pH = 7.4): 2.4248335
• Log P: 2.6689453
• Molar Refractivity: 87.4826 cm^3
• Polarizability: 33.263847 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.66
• LOG S: -1.68
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3