2-(4-chlorophenyl)-2-(piperazin-1-yl)acetamide

• ChemBase ID: 252164
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: N1(C(C(=O)N)c2ccc(cc2)Cl)CCNCC1
• Canonical SMILES: NC(=O)C(c1ccc(cc1)Cl)N1CCNCC1
• InChI: InChI=1S/C12H16ClN3O/c13-10-3-1-9(2-4-10)11(12(14)17)16-7-5-15-6-8-16/h1-4,11,15H,5-8H2,(H2,14,17)
• InChIKey: UHVJDQMURFCSEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-(piperazin-1-yl)acetamide
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-(piperazin-1-yl)acetamide
• Synonyms: 2-(4-chlorophenyl)-2-piperazin-1-ylacetamide

Database IDs

• MDL Number: MFCD08245258
• PubChem SID: 164308074
• PubChem CID: 16227109

CALCULATED PROPERTIES

• Acid pKa: 15.158768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.152165
• LogD (pH = 7.4): -0.65057033
• Log P: 0.86575586
• Molar Refractivity: 67.813 cm^3
• Polarizability: 26.772398 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.301

Product Information

• Purity: 95%