ethyl 3-(1-benzylpiperidin-3-yl)-3-oxopropanoate

• ChemBase ID: 811903
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: C(=O)(CC(=O)C1CCCN(C1)Cc1ccccc1)OCC
• Canonical SMILES: CCOC(=O)CC(=O)C1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C17H23NO3/c1-2-21-17(20)11-16(19)15-9-6-10-18(13-15)12-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3
• InChIKey: UIFCUWPAKCUELR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(1-benzylpiperidin-3-yl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(1-benzylpiperidin-3-yl)-3-oxopropanoate
• Synonyms: ETHYL 3-(1-BENZYLPIPERIDIN-3-YL)-3-OXOPROPANOATE

CALCULATED PROPERTIES

• Acid pKa: 10.239512
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.14531635
• LogD (pH = 7.4): 1.9131447
• Log P: 2.7423773
• Molar Refractivity: 82.2415 cm^3
• Polarizability: 32.216396 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%