2-(piperazin-1-yl)-N-(pyridin-3-yl)acetamide trihydrochloride

• ChemBase ID: 87690
• Molecular Formular: C11H19Cl3N4O
• Molecular Mass: 329.65376
• Monoisotopic Mass: 328.06244429
• SMILES: N1(CCNCC1)CC(=O)Nc1cnccc1.Cl.Cl.Cl
• Canonical SMILES: O=C(Nc1cccnc1)CN1CCNCC1.Cl.Cl.Cl
• InChI: InChI=1S/C11H16N4O.3ClH/c16-11(9-15-6-4-12-5-7-15)14-10-2-1-3-13-8-10;;;/h1-3,8,12H,4-7,9H2,(H,14,16);3*1H
• InChIKey: OHFKZVYUOFJUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-N-(pyridin-3-yl)acetamide trihydrochloride
• IUPAC Traditional name: 2-(piperazin-1-yl)-N-(pyridin-3-yl)acetamide trihydrochloride
• Synonyms: 2-(Piperazin-1-yl)acet-N-(3-pyridyl)amide trihydrochloride

Database IDs

• MDL Number: MFCD03844727
• PubChem SID: 162074730
• PubChem CID: 2737190

CALCULATED PROPERTIES

• Acid pKa: 12.199429
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6988146
• LogD (pH = 7.4): -2.1701784
• Log P: -0.6511461
• Molar Refractivity: 62.9485 cm^3
• Polarizability: 24.000483 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant