4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione

• ChemBase ID: 127786
• Molecular Formular: C12H18N4O4
• Molecular Mass: 282.29572
• Monoisotopic Mass: 282.13280508
• SMILES: O=C1NC(=O)CN(C(C(N2CC(=O)NC(=O)C2)C)C)C1
• Canonical SMILES: CC(C(N1CC(=O)NC(=O)C1)C)N1CC(=O)NC(=O)C1
• InChI: InChI=1S/C12H18N4O4/c1-7(15-3-9(17)13-10(18)4-15)8(2)16-5-11(19)14-12(20)6-16/h7-8H,3-6H2,1-2H3,(H,13,17,18)(H,14,19,20)
• InChIKey: OBYGAPWKTPDTAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione
• IUPAC Traditional name: 4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione
• Synonyms: ICRF 193

Database IDs

• CAS Number: 21416-68-2
• PubChem SID: 162222104
• PubChem CID: 115150
• CHEMBL: 275665
• Chemspider ID: 103034
• MeSH Name: ICRF+193
• Wikipedia Title: ICRF_193

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.198703
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.246287
• LogD (pH = 7.4): -2.2362783
• Log P: -2.23608
• Molar Refractivity: 68.672 cm^3
• Polarizability: 27.119255 Å^3
• Polar Surface Area: 98.82 Å^2