1-(4-methylphenyl)-4-[2-(pyrazin-2-yl)acetyl]piperazin-2-one

• ChemBase ID: 574431
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: N1(C(=O)CN(C(=O)Cc2nccnc2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)Cc1cnccn1
• InChI: InChI=1S/C17H18N4O2/c1-13-2-4-15(5-3-13)21-9-8-20(12-17(21)23)16(22)10-14-11-18-6-7-19-14/h2-7,11H,8-10,12H2,1H3
• InChIKey: XXRYBBRIGPPDBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-4-[2-(pyrazin-2-yl)acetyl]piperazin-2-one
• IUPAC Traditional name: 1-(4-methylphenyl)-4-[2-(pyrazin-2-yl)acetyl]piperazin-2-one
• Synonyms: 1-(4-methylphenyl)-4-(2-pyrazinylacetyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.305619
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.32015333
• LogD (pH = 7.4): 0.32015675
• Log P: 0.3201568
• Molar Refractivity: 84.8454 cm^3
• Polarizability: 32.627132 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.18
• LOG S: -2.93
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3