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

• ChemBase ID: 239911
• Molecular Formular: C12H18Cl3N3O
• Molecular Mass: 326.64982
• Monoisotopic Mass: 325.05154525
• SMILES: C(=O)(Nc1ccc(Cl)cc1)CN1CCNCC1.Cl.Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H16ClN3O.2ClH/c13-10-1-3-11(4-2-10)15-12(17)9-16-7-5-14-6-8-16;;/h1-4,14H,5-9H2,(H,15,17);2*1H
• InChIKey: AJBATYHPALVOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378773
• PubChem SID: 164295821
• PubChem CID: 71756454

CALCULATED PROPERTIES

• Acid pKa: 13.451495
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8496832
• LogD (pH = 7.4): -0.3487634
• Log P: 1.170571
• Molar Refractivity: 69.9102 cm^3
• Polarizability: 26.763884 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.858

Product Information

• Purity: 95%