3-[(pyridin-4-yl)methyl]piperazin-2-one

• ChemBase ID: 808563
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: C1(=O)C(NCCN1)Cc1ccncc1
• Canonical SMILES: O=C1NCCNC1Cc1ccncc1
• InChI: InChI=1S/C10H13N3O/c14-10-9(12-5-6-13-10)7-8-1-3-11-4-2-8/h1-4,9,12H,5-7H2,(H,13,14)
• InChIKey: RDODXWTXFUNYHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-4-yl)methyl]piperazin-2-one
• IUPAC Traditional name: 3-(pyridin-4-ylmethyl)piperazin-2-one
• Synonyms: 3-PYRIDIN-4-YLMETHYL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.876644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8038291
• LogD (pH = 7.4): -0.5507221
• Log P: -0.46226847
• Molar Refractivity: 52.4839 cm^3
• Polarizability: 20.641542 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%