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

• ChemBase ID: 73905
• Molecular Formular: C11H23Cl3N4O3
• Molecular Mass: 365.68432
• Monoisotopic Mass: 364.08357366
• SMILES: n1c(cccc1)NC(=O)CN1CCNCC1.Cl.Cl.Cl.O.O
• Canonical SMILES: O=C(Nc1ccccn1)CN1CCNCC1.O.O.Cl.Cl.Cl
• InChI: InChI=1S/C11H16N4O.3ClH.2H2O/c16-11(9-15-7-5-12-6-8-15)14-10-3-1-2-4-13-10;;;;;/h1-4,12H,5-9H2,(H,13,14,16);3*1H;2*1H2
• InChIKey: XKDIMFGXFMTPTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-N-(pyridin-2-yl)acetamide dihydrate trihydrochloride
• IUPAC Traditional name: 2-(piperazin-1-yl)-N-(pyridin-2-yl)acetamide dihydrate trihydrochloride
• Synonyms: 1-[(Pyridin-2-ylcarbamoyl)methyl]piperazine dihydrate trihydrochloride; 2-(Piperazin-1-yl)-N-(pyridin-2-yl)acetamide dihydrate trihydrochloride 97%

Database IDs

• MDL Number: MFCD03412126
• PubChem SID: 162038824
• PubChem CID: 2737188

CALCULATED PROPERTIES

• Acid pKa: 11.835794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0785146
• LogD (pH = 7.4): -1.5753148
• Log P: -0.056688584
• Molar Refractivity: 63.262 cm^3
• Polarizability: 24.003124 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant