2-(piperazin-1-yl)-N-propylpyridine-3-carboxamide

• ChemBase ID: 297646
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: CCCNC(=O)c1cccnc1N1CCNCC1
• Canonical SMILES: CCCNC(=O)c1cccnc1N1CCNCC1
• InChI: InChI=1S/C13H20N4O/c1-2-5-16-13(18)11-4-3-6-15-12(11)17-9-7-14-8-10-17/h3-4,6,14H,2,5,7-10H2,1H3,(H,16,18)
• InChIKey: UMTVVNIKULIHJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-N-propylpyridine-3-carboxamide
• IUPAC Traditional name: 2-(piperazin-1-yl)-N-propylpyridine-3-carboxamide
• Synonyms: 2-(1-Piperazino)-N-propylnicotinamide; 2-(1-Piperazinyl)-N-(n-propyl)nicotinamide; 2-哌嗪-1-基-正丙基烟碱

Database IDs

• MDL Number: MFCD08064264
• PubChem SID: 180683177
• PubChem CID: 24208840

CALCULATED PROPERTIES

• Acid pKa: 14.207548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.062402
• LogD (pH = 7.4): -0.46911928
• Log P: 0.8757931
• Molar Refractivity: 72.6463 cm^3
• Polarizability: 27.0935 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• 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