N-ethyl-2-(piperazin-1-yl)pyridine-3-carboxamide

• ChemBase ID: 297649
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: CCNC(=O)c1cccnc1N1CCNCC1
• Canonical SMILES: CCNC(=O)c1cccnc1N1CCNCC1
• InChI: InChI=1S/C12H18N4O/c1-2-14-12(17)10-4-3-5-15-11(10)16-8-6-13-7-9-16/h3-5,13H,2,6-9H2,1H3,(H,14,17)
• InChIKey: JYFVWJXFJQURPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-(piperazin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-2-(piperazin-1-yl)pyridine-3-carboxamide
• Synonyms: N-Ethyl-2-(1-piperazinyl)pyridine-3-carboxamide; N-Ethyl-2-(1-piperazinyl)nicotinamide; N-乙基-2-(1-哌嗪基)烟酰胺

Database IDs

• MDL Number: MFCD08061031
• PubChem SID: 180683180
• PubChem CID: 24208842

CALCULATED PROPERTIES

• Acid pKa: 14.211217
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5849283
• LogD (pH = 7.4): -0.99164766
• Log P: 0.35327074
• Molar Refractivity: 68.1223 cm^3
• Polarizability: 25.254555 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%