4-(1H-imidazole-2-carbonyl)-1-(2-methoxyphenyl)piperazin-2-one

• ChemBase ID: 441315
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: N1(C(=O)CN(C(=O)c2ncc[nH]2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)c1[nH]ccn1
• InChI: InChI=1S/C15H16N4O3/c1-22-12-5-3-2-4-11(12)19-9-8-18(10-13(19)20)15(21)14-16-6-7-17-14/h2-7H,8-10H2,1H3,(H,16,17)
• InChIKey: VBBUDXHJLGULSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazole-2-carbonyl)-1-(2-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 4-(1H-imidazole-2-carbonyl)-1-(2-methoxyphenyl)piperazin-2-one
• Synonyms: 4-(1H-imidazol-2-ylcarbonyl)-1-(2-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.808759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.024795532
• LogD (pH = 7.4): -0.02418825
• Log P: -0.022531828
• Molar Refractivity: 79.3338 cm^3
• Polarizability: 29.988064 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 0.05
• LOG S: -2.74