2-{[4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazin-1-yl]methyl}benzoic acid

• ChemBase ID: 693516
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(N2CCN(Cc3c(C(=O)O)cccc3)CC2)c(=O)[nH]ccn1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C16H18N4O3/c21-15-14(17-5-6-18-15)20-9-7-19(8-10-20)11-12-3-1-2-4-13(12)16(22)23/h1-6H,7-11H2,(H,18,21)(H,22,23)
• InChIKey: IPSBOGBMEGMVMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[4-(3-oxo-4H-pyrazin-2-yl)piperazin-1-yl]methyl}benzoic acid
• Synonyms: 2-{[4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazin-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.282001
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1213477
• LogD (pH = 7.4): -2.2163703
• Log P: -2.1229458
• Molar Refractivity: 85.4524 cm^3
• Polarizability: 32.15476 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.12
• LOG S: -2.7
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4