ethyl 5-cyano-6-methyl-2-(piperazin-1-yl)pyridine-3-carboxylate

• ChemBase ID: 77584
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: n1c(c(cc(c1C)C#N)C(=O)OCC)N1CCNCC1
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1N1CCNCC1)C
• InChI: InChI=1S/C14H18N4O2/c1-3-20-14(19)12-8-11(9-15)10(2)17-13(12)18-6-4-16-5-7-18/h8,16H,3-7H2,1-2H3
• InChIKey: GJWLMJKBRLNVMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-cyano-6-methyl-2-(piperazin-1-yl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-cyano-6-methyl-2-(piperazin-1-yl)pyridine-3-carboxylate
• Synonyms: Ethyl 5-cyano-6-methyl-2-(piperazin-1-yl)nicotinate

Database IDs

• MDL Number: MFCD01311995
• PubChem SID: 162042456
• PubChem CID: 2795912

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6501644
• LogD (pH = 7.4): -0.046969466
• Log P: 1.2698977
• Molar Refractivity: 76.4856 cm^3
• Polarizability: 28.614195 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant