1-(piperazin-1-yl)propan-2-one

• ChemBase ID: 116068
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: N1(CC(=O)C)CCNCC1
• Canonical SMILES: CC(=O)CN1CCNCC1
• InChI: InChI=1S/C7H14N2O/c1-7(10)6-9-4-2-8-3-5-9/h8H,2-6H2,1H3
• InChIKey: LWAQMFOMLLTHKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperazin-1-yl)propan-2-one
• IUPAC Traditional name: 1-(piperazin-1-yl)propan-2-one
• Synonyms: 1-piperazin-1-ylacetone dihydrochloride

Database IDs

• PubChem SID: 162107042
• PubChem CID: 11679834

CALCULATED PROPERTIES

• Acid pKa: 18.476257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6339912
• LogD (pH = 7.4): -2.2518566
• Log P: -0.5381501
• Molar Refractivity: 40.3792 cm^3
• Polarizability: 16.018988 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.895

Product Information

• Purity: 95+%
• Salt Data: 2 HCl