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

• ChemBase ID: 297683
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: CCN(C)C(=O)c1cccnc1N1CCNCC1
• Canonical SMILES: CCN(C(=O)c1cccnc1N1CCNCC1)C
• InChI: InChI=1S/C13H20N4O/c1-3-16(2)13(18)11-5-4-6-15-12(11)17-9-7-14-8-10-17/h4-6,14H,3,7-10H2,1-2H3
• InChIKey: CMDQZBUDRBVXNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 912761-62-7
• MDL Number: MFCD08061068
• PubChem SID: 180683214
• PubChem CID: 24208866

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3609052
• LogD (pH = 7.4): -0.7674502
• Log P: 0.5769468
• Molar Refractivity: 73.019 cm^3
• Polarizability: 27.09332 Å^3
• Polar Surface Area: 48.47 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