2-(3-methylphenoxy)-1-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 78455
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: O(c1cc(ccc1)C)CC(=O)N1CCNCC1
• Canonical SMILES: Cc1cccc(c1)OCC(=O)N1CCNCC1
• InChI: InChI=1S/C13H18N2O2/c1-11-3-2-4-12(9-11)17-10-13(16)15-7-5-14-6-8-15/h2-4,9,14H,5-8,10H2,1H3
• InChIKey: VDFSNWBNLMGIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenoxy)-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(3-methylphenoxy)-1-(piperazin-1-yl)ethanone
• Synonyms: 1-[(3-Methylphenoxy)acetyl]piperazine

Database IDs

• MDL Number: MFCD03274613
• PubChem SID: 162043222
• PubChem CID: 1530471

CALCULATED PROPERTIES

• Acid pKa: 16.563242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3633264
• LogD (pH = 7.4): 0.3507072
• Log P: 0.9114604
• Molar Refractivity: 66.018 cm^3
• Polarizability: 25.823431 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant