5-methyl-1-(4-methylphenyl)-4-(pyrazine-2-carbonyl)piperazin-2-one

• ChemBase ID: 783154
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: N1(C(=O)c2nccnc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cnccn1
• InChI: InChI=1S/C17H18N4O2/c1-12-3-5-14(6-4-12)21-10-13(2)20(11-16(21)22)17(23)15-9-18-7-8-19-15/h3-9,13H,10-11H2,1-2H3
• InChIKey: KCVZZKQVORMDIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(4-methylphenyl)-4-(pyrazine-2-carbonyl)piperazin-2-one
• IUPAC Traditional name: 5-methyl-1-(4-methylphenyl)-4-(pyrazine-2-carbonyl)piperazin-2-one
• Synonyms: 5-methyl-1-(4-methylphenyl)-4-(2-pyrazinylcarbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.281501
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7565662
• LogD (pH = 7.4): 0.7565664
• Log P: 0.75656646
• Molar Refractivity: 85.2128 cm^3
• Polarizability: 32.424244 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.55
• LOG S: -1.93
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2