N-(4-fluorophenyl)-1-(5-hydroxypyrazine-2-carbonyl)piperazine-2-carboxamide

• ChemBase ID: 582613
• Molecular Formular: C16H16FN5O3
• Molecular Mass: 345.3283432
• Monoisotopic Mass: 345.12371762
• SMILES: N1(C(=O)c2ncc(nc2)O)C(C(=O)Nc2ccc(F)cc2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnc(cn1)O)Nc1ccc(cc1)F
• InChI: InChI=1S/C16H16FN5O3/c17-10-1-3-11(4-2-10)21-15(24)13-8-18-5-6-22(13)16(25)12-7-20-14(23)9-19-12/h1-4,7,9,13,18H,5-6,8H2,(H,20,23)(H,21,24)
• InChIKey: HVAABDALSTWHQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-1-(5-hydroxypyrazine-2-carbonyl)piperazine-2-carboxamide
• IUPAC Traditional name: N-(4-fluorophenyl)-1-(5-hydroxypyrazine-2-carbonyl)piperazine-2-carboxamide
• Synonyms: N-(4-fluorophenyl)-1-[(5-hydroxy-2-pyrazinyl)carbonyl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.684533
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3274733
• LogD (pH = 7.4): 0.075446114
• Log P: 0.24365099
• Molar Refractivity: 87.6174 cm^3
• Polarizability: 32.583736 Å^3
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.59
• LOG S: -2.52
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 3