5-benzyl-4-(4-methyl-1H-imidazole-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase ID: 688552
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: N1(C(=O)c2nc(c[nH]2)C)C(CN(C(=O)C1)c1ccc(cc1)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)N1CC(Cc2ccccc2)N(CC1=O)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C23H24N4O2/c1-16-8-10-19(11-9-16)26-14-20(12-18-6-4-3-5-7-18)27(15-21(26)28)23(29)22-24-13-17(2)25-22/h3-11,13,20H,12,14-15H2,1-2H3,(H,24,25)
• InChIKey: QPHQZUGQZGYLGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-4-(4-methyl-1H-imidazole-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 5-benzyl-4-(4-methyl-1H-imidazole-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• Synonyms: 5-benzyl-4-[(4-methyl-1H-imidazol-2-yl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.21967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8510718
• LogD (pH = 7.4): 2.852747
• Log P: 2.8528323
• Molar Refractivity: 111.5411 cm^3
• Polarizability: 42.378357 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -4.53
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4