1-[4-(4-hydroxybenzoyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 113929
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C(=O)(N1CCN(C(=O)C)CC1)c1ccc(cc1)O
• Canonical SMILES: O=C(c1ccc(cc1)O)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C13H16N2O3/c1-10(16)14-6-8-15(9-7-14)13(18)11-2-4-12(17)5-3-11/h2-5,17H,6-9H2,1H3
• InChIKey: SFPKQOVNNVTULM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-hydroxybenzoyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-hydroxybenzoyl)piperazin-1-yl]ethanone
• Synonyms: 4-[(4-Acetylpiperazin-1-yl)carbonyl]phenol

Database IDs

• MDL Number: MFCD05862405
• PubChem SID: 162098790
• PubChem CID: 2050528

CALCULATED PROPERTIES

• Acid pKa: 8.460188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.041213296
• LogD (pH = 7.4): 0.005676874
• Log P: 0.041686837
• Molar Refractivity: 67.232 cm^3
• Polarizability: 25.326221 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.192

Product Information

• Purity: 95+%