ethyl 6-(piperidin-4-yl)pyridine-3-carboxylate

• ChemBase ID: 814050
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: O(C(=O)c1ccc(nc1)C1CCNCC1)CC
• Canonical SMILES: CCOC(=O)c1ccc(nc1)C1CCNCC1
• InChI: InChI=1S/C13H18N2O2/c1-2-17-13(16)11-3-4-12(15-9-11)10-5-7-14-8-6-10/h3-4,9-10,14H,2,5-8H2,1H3
• InChIKey: CAXHAFSBKMMSHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(piperidin-4-yl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-(piperidin-4-yl)pyridine-3-carboxylate
• Synonyms: ethyl 6-(piperidin-4-yl)nicotinate

Database IDs

• CAS Number: 1196147-46-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.864471
• LogD (pH = 7.4): -1.1096828
• Log P: 1.3508064
• Molar Refractivity: 65.6981 cm^3
• Polarizability: 25.620071 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%