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

• ChemBase ID: 360226
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1ccc(cc1)n1cncc1)c1ccccc1C
• InChI: InChI=1S/C22H24N4O/c1-17-5-3-4-6-21(17)24-13-14-26(18(2)15-24)22(27)19-7-9-20(10-8-19)25-12-11-23-16-25/h3-12,16,18H,13-15H2,1-2H3
• InChIKey: WRGKNKOLBJINQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.218846
• LogD (pH = 7.4): 3.6699827
• Log P: 3.7026389
• Molar Refractivity: 118.8868 cm^3
• Polarizability: 41.237507 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: 2.35
• LOG S: -3.83
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3