6-(piperazin-1-yl)pyridine-3-carboxamide

• ChemBase ID: 257236
• Molecular Formular: C10H14N4O
• Molecular Mass: 206.24436
• Monoisotopic Mass: 206.11676109
• SMILES: c1(ncc(C(=O)N)cc1)N1CCNCC1
• Canonical SMILES: NC(=O)c1ccc(nc1)N1CCNCC1
• InChI: InChI=1S/C10H14N4O/c11-10(15)8-1-2-9(13-7-8)14-5-3-12-4-6-14/h1-2,7,12H,3-6H2,(H2,11,15)
• InChIKey: YCCSCLIXVOQFHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperazin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-(piperazin-1-yl)pyridine-3-carboxamide
• Synonyms: 6-piperazin-1-ylnicotinamide

Database IDs

• MDL Number: MFCD09950960
• PubChem SID: 164313146
• PubChem CID: 22028988

CALCULATED PROPERTIES

• Acid pKa: 14.152069
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1823485
• LogD (pH = 7.4): -1.6066519
• Log P: -0.2272133
• Molar Refractivity: 58.477 cm^3
• Polarizability: 21.578648 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): -0.795

Product Information

• Purity: 95%