N-tert-butyl-2-(piperazin-1-yl)pyridine-3-carboxamide

• ChemBase ID: 297647
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: CC(C)(C)NC(=O)c1cccnc1N1CCNCC1
• Canonical SMILES: O=C(c1cccnc1N1CCNCC1)NC(C)(C)C
• InChI: InChI=1S/C14H22N4O/c1-14(2,3)17-13(19)11-5-4-6-16-12(11)18-9-7-15-8-10-18/h4-6,15H,7-10H2,1-3H3,(H,17,19)
• InChIKey: UHVOJZSCTIGFND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-(piperazin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-tert-butyl-2-(piperazin-1-yl)pyridine-3-carboxamide
• Synonyms: 1-[2-(3-tert-Butylcarbamoyl)pyridyl]piperazine; N-tert-Butyl-2-(1-piperazinyl)nicotinamide; N-叔丁基-2-(1-哌嗪)烟酰胺

Database IDs

• MDL Number: MFCD08061029
• PubChem SID: 180683178
• PubChem CID: 10015589

CALCULATED PROPERTIES

• Acid pKa: 14.432142
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8876772
• LogD (pH = 7.4): -0.29434118
• Log P: 1.0504224
• Molar Refractivity: 77.1793 cm^3
• Polarizability: 28.93331 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