1-[4-(4-hydroxyphenyl)(2H8)piperazin-1-yl]ethan-1-one

• ChemBase ID: 159324
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1c(ccc(c1)O)N1CCN(CC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ccc(cc1)O
• InChI: InChI=1S/C12H16N2O2/c1-10(15)13-6-8-14(9-7-13)11-2-4-12(16)5-3-11/h2-5,16H,6-9H2,1H3
• InChIKey: AGVNLFCRZULMKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-hydroxyphenyl)(^2H₈)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-hydroxyphenyl)(^2H₈)piperazin-1-yl]ethanone
• Synonyms: 1-[4-(4-Hydroxyphenyl)-1-piperazinyl]ethanone-d8; 4-(4-Acetylpiperazino)phenol-d8; 1-Acetyl-4-(p-hydroxyphenyl)piperazine-d8; 1-Acetyl-4-(4-hydroxyphenyl)piperazine-d8

Database IDs

• PubChem SID: 162253459
• PubChem CID: 71312934

CALCULATED PROPERTIES

• Acid pKa: 10.298346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82200485
• LogD (pH = 7.4): 0.850779
• Log P: 0.8517383
• Molar Refractivity: 62.7888 cm^3
• Polarizability: 23.605587 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Ethyl Acetate
• Apperance: Brown Solid

REFERENCES

• Irie, O., et al.: Bioorg. Med. Chem. Lett., 18, 3959 (2008)