ethyl 1-[2-(pyridin-2-yl)ethyl]piperidine-4-carboxylate

• ChemBase ID: 34552
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: c1ccnc(c1)CCN1CCC(CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)CCc1ccccn1
• InChI: InChI=1S/C15H22N2O2/c1-2-19-15(18)13-6-10-17(11-7-13)12-8-14-5-3-4-9-16-14/h3-5,9,13H,2,6-8,10-12H2,1H3
• InChIKey: DZPXSORTRMGNJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[2-(pyridin-2-yl)ethyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[2-(pyridin-2-yl)ethyl]piperidine-4-carboxylate
• Synonyms: Ethyl 1-(2-pyridin-2-ylethyl)piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD12027102
• PubChem SID: 160997859
• PubChem CID: 25219515

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.91798943
• LogD (pH = 7.4): 0.8547223
• Log P: 1.5912675
• Molar Refractivity: 74.5206 cm^3
• Polarizability: 29.328941 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false