1-[2-(4-acetylpiperazin-1-yl)-5-fluorophenyl]ethan-1-one

• ChemBase ID: 284227
• Molecular Formular: C14H17FN2O2
• Molecular Mass: 264.2953832
• Monoisotopic Mass: 264.12740601
• SMILES: c1(c(N2CCN(C(=O)C)CC2)ccc(c1)F)C(=O)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C14H17FN2O2/c1-10(18)13-9-12(15)3-4-14(13)17-7-5-16(6-8-17)11(2)19/h3-4,9H,5-8H2,1-2H3
• InChIKey: DUWWGSYZEDJWQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-acetylpiperazin-1-yl)-5-fluorophenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(4-acetylpiperazin-1-yl)-5-fluorophenyl]ethanone
• Synonyms: 1-[2-(4-acetylpiperazin-1-yl)-5-fluorophenyl]ethan-1-one

Database IDs

• MDL Number: MFCD12446488
• PubChem SID: 180669758
• PubChem CID: 28414302

CALCULATED PROPERTIES

• Acid pKa: 15.920973
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8556469
• LogD (pH = 7.4): 0.855653
• Log P: 0.85565305
• Molar Refractivity: 71.4271 cm^3
• Polarizability: 26.436148 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.155

Product Information

• Purity: 95%