3-(pyridin-4-yl)piperazin-2-one

• ChemBase ID: 808388
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: C1(=O)C(NCCN1)c1ccncc1
• Canonical SMILES: O=C1NCCNC1c1ccncc1
• InChI: InChI=1S/C9H11N3O/c13-9-8(11-5-6-12-9)7-1-3-10-4-2-7/h1-4,8,11H,5-6H2,(H,12,13)
• InChIKey: UEHYEVMFEQWPFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yl)piperazin-2-one
• IUPAC Traditional name: 3-(pyridin-4-yl)piperazin-2-one
• Synonyms: 3-PYRIDIN-4-YL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.639389
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4690608
• LogD (pH = 7.4): -0.7734846
• Log P: -0.75092965
• Molar Refractivity: 47.7289 cm^3
• Polarizability: 18.799147 Å^3

PROPERTIES

Product Information

• Purity: 98%