2-(4-acetylpiperazin-1-yl)acetamide

• ChemBase ID: 115904
• Molecular Formular: C8H15N3O2
• Molecular Mass: 185.2236
• Monoisotopic Mass: 185.11642674
• SMILES: N1(C(=O)C)CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C8H15N3O2/c1-7(12)11-4-2-10(3-5-11)6-8(9)13/h2-6H2,1H3,(H2,9,13)
• InChIKey: OYIXAPYHCYPDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylpiperazin-1-yl)acetamide
• IUPAC Traditional name: 2-(4-acetylpiperazin-1-yl)acetamide
• Synonyms: 2-(4-acetylpiperazin-1-yl)acetamide

Database IDs

• MDL Number: MFCD11939034
• PubChem SID: 162101462
• PubChem CID: 22561929

CALCULATED PROPERTIES

• Acid pKa: 16.153313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4221768
• LogD (pH = 7.4): -2.071706
• Log P: -2.064776
• Molar Refractivity: 48.2162 cm^3
• Polarizability: 18.72639 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.964

Product Information

• Purity: 95%