1,3-bis(piperidin-1-yl)propane-1,3-dione

• ChemBase ID: 230721
• Molecular Formular: C13H22N2O2
• Molecular Mass: 238.32598
• Monoisotopic Mass: 238.16812795
• SMILES: C(=O)(CC(=O)N1CCCCC1)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C13H22N2O2/c16-12(14-7-3-1-4-8-14)11-13(17)15-9-5-2-6-10-15/h1-11H2
• InChIKey: FFUHZFJGULSMMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(piperidin-1-yl)propane-1,3-dione
• IUPAC Traditional name: 1,3-bis(piperidin-1-yl)propane-1,3-dione
• Synonyms: 1,3-Di-piperidin-1-yl-propane-1,3-dione

Database IDs

• CAS Number: 54561-77-2
• MDL Number: MFCD02715491
• PubChem SID: 164286631
• PubChem CID: 2334552

CALCULATED PROPERTIES

• Acid pKa: 12.606283
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.650434
• LogD (pH = 7.4): 0.65043133
• Log P: 0.650434
• Molar Refractivity: 66.503 cm^3
• Polarizability: 25.645443 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.043

Product Information

• Purity: 95%