N,N-diethyl-2-(piperazin-1-yl)pyridine-3-carboxamide

• ChemBase ID: 297643
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: CCN(CC)C(=O)c1cccnc1N1CCNCC1
• Canonical SMILES: CCN(C(=O)c1cccnc1N1CCNCC1)CC
• InChI: InChI=1S/C14H22N4O/c1-3-17(4-2)14(19)12-6-5-7-16-13(12)18-10-8-15-9-11-18/h5-7,15H,3-4,8-11H2,1-2H3
• InChIKey: LAONYVZIPXACSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-(piperazin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N,N-diethyl-2-(piperazin-1-yl)pyridine-3-carboxamide
• Synonyms: N,N-Diethyl-2-(1-piperazinyl)pyridine-3-carboxamide; N,N-Diethyl-2-(1-piperazinyl)nicotinamide; N,N-二乙基-2-哌嗪-1-基烟碱

Database IDs

• CAS Number: 902836-85-5
• MDL Number: MFCD08061025
• PubChem SID: 180683174
• PubChem CID: 24208836

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0040445
• LogD (pH = 7.4): -0.41055974
• Log P: 0.93375474
• Molar Refractivity: 77.7676 cm^3
• Polarizability: 28.933151 Å^3
• Polar Surface Area: 48.47 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