N-[2-(piperazin-1-yl)ethyl]pyridine-2-carboxamide

• ChemBase ID: 16848
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: c1(C(=O)NCCN2CCNCC2)ccccn1
• Canonical SMILES: O=C(c1ccccn1)NCCN1CCNCC1
• InChI: InChI=1S/C12H18N4O/c17-12(11-3-1-2-4-14-11)15-7-10-16-8-5-13-6-9-16/h1-4,13H,5-10H2,(H,15,17)
• InChIKey: VOOXYDHHAXCARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(piperazin-1-yl)ethyl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[2-(piperazin-1-yl)ethyl]pyridine-2-carboxamide
• Synonyms: Pyridine-2-carboxylic acid (2-piperazin-1-yl-ethyl)-amide

Database IDs

• MDL Number: MFCD04481105
• PubChem SID: 160980155
• PubChem CID: 651308

CALCULATED PROPERTIES

• Acid pKa: 14.566939
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4270136
• LogD (pH = 7.4): -2.1119444
• Log P: -0.30154377
• Molar Refractivity: 66.2787 cm^3
• Polarizability: 25.641808 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false