1-(4-benzoylpiperazin-1-yl)propan-1-one

• ChemBase ID: 129670
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: c1ccccc1C(=O)N1CCN(CC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C14H18N2O2/c1-2-13(17)15-8-10-16(11-9-15)14(18)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
• InChIKey: DGOWDUFJCINDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzoylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: sunifiram
• Synonyms: Sunifiram; DM 235

Database IDs

• CAS Number: 314728-85-3
• MDL Number: MFCD04112755
• PubChem SID: 162223959; 24278376
• PubChem CID: 4223812
• CHEMBL: 309176
• Wikipedia Title: Sunifiram

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0457871
• LogD (pH = 7.4): 1.045788
• Log P: 1.045788
• Molar Refractivity: 69.878 cm^3
• Polarizability: 26.533388 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble24 mg/mL
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C14H18N2O2

DETAILS

Sigma Aldrich - D5689

Biochem/physiol Actions
Potent nootropic agent.