1-(3-methoxyphenyl)-4-(3-methoxypyrazin-2-yl)piperazin-2-one

• ChemBase ID: 777806
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: N1(C(=O)CN(c2c(nccn2)OC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)c1nccnc1OC
• InChI: InChI=1S/C16H18N4O3/c1-22-13-5-3-4-12(10-13)20-9-8-19(11-14(20)21)15-16(23-2)18-7-6-17-15/h3-7,10H,8-9,11H2,1-2H3
• InChIKey: FVJHLALVBMLDGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-4-(3-methoxypyrazin-2-yl)piperazin-2-one
• IUPAC Traditional name: 1-(3-methoxyphenyl)-4-(3-methoxypyrazin-2-yl)piperazin-2-one
• Synonyms: 1-(3-methoxyphenyl)-4-(3-methoxy-2-pyrazinyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.334335
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.124301
• LogD (pH = 7.4): 1.124343
• Log P: 1.1243436
• Molar Refractivity: 85.235 cm^3
• Polarizability: 32.17736 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.85
• LOG S: -3.93
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4