5-methoxy-2-(piperazin-1-ylmethyl)-4H-pyran-4-one

• ChemBase ID: 117346
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: c1c(=O)c(coc1CN1CCNCC1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1CCNCC1
• InChI: InChI=1S/C11H16N2O3/c1-15-11-8-16-9(6-10(11)14)7-13-4-2-12-3-5-13/h6,8,12H,2-5,7H2,1H3
• InChIKey: DDEZSRWAOOWRNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-(piperazin-1-ylmethyl)-4H-pyran-4-one
• IUPAC Traditional name: 5-methoxy-2-(piperazin-1-ylmethyl)pyran-4-one
• Synonyms: 5-Methoxy-2-(piperazin-1-ylmethyl)-4H-pyran-4-one dihydrochloride

Database IDs

• PubChem SID: 162107135
• PubChem CID: 45496557

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3040972
• LogD (pH = 7.4): -1.9239037
• Log P: -0.21483648
• Molar Refractivity: 62.4991 cm^3
• Polarizability: 23.574694 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.833

Product Information

• Purity: 95+%
• Salt Data: 2 HCl