1-(3-chlorophenyl)-4-[4-(1H-imidazol-1-yl)benzoyl]piperazin-2-one

• ChemBase ID: 754718
• Molecular Formular: C20H17ClN4O2
• Molecular Mass: 380.82758
• Monoisotopic Mass: 380.10400348
• SMILES: N1(C(=O)CN(C(=O)c2ccc(n3cncc3)cc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C20H17ClN4O2/c21-16-2-1-3-18(12-16)25-11-10-23(13-19(25)26)20(27)15-4-6-17(7-5-15)24-9-8-22-14-24/h1-9,12,14H,10-11,13H2
• InChIKey: QDBVOUYPSLHRTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-[4-(1H-imidazol-1-yl)benzoyl]piperazin-2-one
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-[4-(imidazol-1-yl)benzoyl]piperazin-2-one
• Synonyms: 1-(3-chlorophenyl)-4-[4-(1H-imidazol-1-yl)benzoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28862
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7679358
• LogD (pH = 7.4): 2.2107248
• Log P: 2.2432737
• Molar Refractivity: 113.1918 cm^3
• Polarizability: 39.547005 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.65
• LOG S: -3.39
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3