3-[4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazin-1-yl]phenol

• ChemBase ID: 455268
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CCN(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)N1CCN(CC1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-15-19(23-20(22-15)16-6-3-2-4-7-16)21(27)25-12-10-24(11-13-25)17-8-5-9-18(26)14-17/h2-9,14,26H,10-13H2,1H3,(H,22,23)
• InChIKey: GIHBOLAKDADHSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazin-1-yl]phenol
• IUPAC Traditional name: 3-[4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazin-1-yl]phenol
• Synonyms: 3-{4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]piperazin-1-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.70506
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.191044
• LogD (pH = 7.4): 3.1954403
• Log P: 3.1976247
• Molar Refractivity: 116.2934 cm^3
• Polarizability: 39.98756 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.93
• LOG S: -3.49
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3