methyl 6-oxo-1-[2-(piperidin-1-yl)ethyl]-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 192417
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: c1(cn(c(=O)cc1)CCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(=O)n(c1)CCN1CCCCC1
• InChI: InChI=1S/C14H20N2O3/c1-19-14(18)12-5-6-13(17)16(11-12)10-9-15-7-3-2-4-8-15/h5-6,11H,2-4,7-10H2,1H3
• InChIKey: CCPUFSRSQSLFFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-oxo-1-[2-(piperidin-1-yl)ethyl]-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-oxo-1-[2-(piperidin-1-yl)ethyl]pyridine-3-carboxylate

Database IDs

• PubChem SID: 164248327
• PubChem CID: 906185

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8824726
• LogD (pH = 7.4): -0.11937596
• Log P: 0.92382985
• Molar Refractivity: 73.8714 cm^3
• Polarizability: 28.087519 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds