ethyl 3-(1-benzylpiperidin-4-yl)-3-oxopropanoate

• ChemBase ID: 801650
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: C(=O)(CC(=O)C1CCN(CC1)Cc1ccccc1)OCC
• Canonical SMILES: CCOC(=O)CC(=O)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H23NO3/c1-2-21-17(20)12-16(19)15-8-10-18(11-9-15)13-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3
• InChIKey: UIYFLRDSAPSZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(1-benzylpiperidin-4-yl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(1-benzylpiperidin-4-yl)-3-oxopropanoate
• Synonyms: ETHYL 3-(1-BENZYLPIPERIDIN-4-YL)-3-OXOPROPANOATE

CALCULATED PROPERTIES

• Acid pKa: 10.19369
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.11570426
• LogD (pH = 7.4): 1.6411469
• Log P: 2.5597787
• Molar Refractivity: 82.3955 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%