methyl 4-[4-(5-hydroxypyrazine-2-carbonyl)piperazin-1-yl]benzoate

• ChemBase ID: 575650
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: C(=O)(c1ncc(nc1)O)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C17H18N4O4/c1-25-17(24)12-2-4-13(5-3-12)20-6-8-21(9-7-20)16(23)14-10-19-15(22)11-18-14/h2-5,10-11H,6-9H2,1H3,(H,19,22)
• InChIKey: YBRJVBDCDGXXIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[4-(5-hydroxypyrazine-2-carbonyl)piperazin-1-yl]benzoate
• IUPAC Traditional name: methyl 4-[4-(5-hydroxypyrazine-2-carbonyl)piperazin-1-yl]benzoate
• Synonyms: methyl 4-{4-[(5-hydroxy-2-pyrazinyl)carbonyl]-1-piperazinyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.694134
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2542928
• LogD (pH = 7.4): 1.252184
• Log P: 1.2543527
• Molar Refractivity: 91.1123 cm^3
• Polarizability: 33.853268 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.01
• LOG S: -3.02
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4