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

• ChemBase ID: 808561
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: C1(=O)[C@@H](NCCN1)Cc1cnccc1
• Canonical SMILES: O=C1NCCN[C@H]1Cc1cccnc1
• InChI: InChI=1S/C10H13N3O/c14-10-9(12-4-5-13-10)6-8-2-1-3-11-7-8/h1-3,7,9,12H,4-6H2,(H,13,14)/t9-/m0/s1
• InChIKey: DFOFKQXSEYYOSM-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 13.878838
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6894685
• LogD (pH = 7.4): -0.54187614
• Log P: -0.46226847
• Molar Refractivity: 52.4839 cm^3
• Polarizability: 20.641705 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%