1-{4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl}ethan-1-one

• ChemBase ID: 290180
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: CC(=O)c1ccc(N2CCN(CCO)CC2)cc1
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C14H20N2O2/c1-12(18)13-2-4-14(5-3-13)16-8-6-15(7-9-16)10-11-17/h2-5,17H,6-11H2,1H3
• InChIKey: UZXCEAOMMJWGQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl}ethanone
• Synonyms: 1-(4-(4-(2-Hydroxyethyl)piperazin-1-yl)phenyl)ethanone

Database IDs

• CAS Number: 166438-77-3
• PubChem SID: 180675711
• PubChem CID: 4583822

CALCULATED PROPERTIES

• Acid pKa: 15.548923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6184471
• LogD (pH = 7.4): 0.67644703
• Log P: 0.79595476
• Molar Refractivity: 73.2318 cm^3
• Polarizability: 27.66616 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%