4-octadecanoylpiperazine-2,6-dione

• ChemBase ID: 184240
• Molecular Formular: C22H40N2O3
• Molecular Mass: 380.5646
• Monoisotopic Mass: 380.30389315
• SMILES: N1(C(=O)CCCCCCCCCCCCCCCCC)CC(=O)NC(=O)C1
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)N1CC(=O)NC(=O)C1
• InChI: InChI=1S/C22H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)24-18-20(25)23-21(26)19-24/h2-19H2,1H3,(H,23,25,26)
• InChIKey: QEVYJMJYWNLAIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-octadecanoylpiperazine-2,6-dione
• IUPAC Traditional name: 4-octadecanoylpiperazine-2,6-dione

Database IDs

• PubChem SID: 164240150
• PubChem CID: 3772283

CALCULATED PROPERTIES

• Acid pKa: 11.490379
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.147107
• LogD (pH = 7.4): 5.147073
• Log P: 5.1471076
• Molar Refractivity: 108.8148 cm^3
• Polarizability: 43.008766 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds