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

• ChemBase ID: 120905
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: N1(CC(=O)NCc2cnccc2)CCNCC1
• Canonical SMILES: O=C(CN1CCNCC1)NCc1cccnc1
• InChI: InChI=1S/C12H18N4O/c17-12(10-16-6-4-13-5-7-16)15-9-11-2-1-3-14-8-11/h1-3,8,13H,4-7,9-10H2,(H,15,17)
• InChIKey: JNZBNNGFYFLBST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-(piperazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• Synonyms: 2-(piperazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide

Database IDs

• PubChem SID: 162215258
• PubChem CID: 28807477

CALCULATED PROPERTIES

• Acid pKa: 15.185391
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.039483
• LogD (pH = 7.4): -2.4670486
• Log P: -0.94424146
• Molar Refractivity: 66.0027 cm^3
• Polarizability: 25.848408 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true