ethyl 2-[2-(pyridin-3-yl)piperidin-1-yl]acetate

• ChemBase ID: 180831
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(C(c2cnccc2)CCCC1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C14H20N2O2/c1-2-18-14(17)11-16-9-4-3-7-13(16)12-6-5-8-15-10-12/h5-6,8,10,13H,2-4,7,9,11H2,1H3
• InChIKey: KXYPOEDEFIOOHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(pyridin-3-yl)piperidin-1-yl]acetate
• IUPAC Traditional name: ethyl 2-[2-(pyridin-3-yl)piperidin-1-yl]acetate

Database IDs

• PubChem SID: 164236741
• PubChem CID: 3694746

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.63447237
• LogD (pH = 7.4): 1.5461111
• Log P: 1.5877887
• Molar Refractivity: 69.8583 cm^3
• Polarizability: 27.56036 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds