ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate

• ChemBase ID: 72253
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: N1(C(=O)CCc2ccccc2)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C17H23NO3/c1-2-21-17(20)15-10-12-18(13-11-15)16(19)9-8-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3
• InChIKey: JJWKHNYMWXFXJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(3-phenylpropanoyl)-piperidine-4-carboxylate

Database IDs

• PubChem SID: 162104084
• PubChem CID: 669998

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.271784
• LogD (pH = 7.4): 2.271785
• Log P: 2.271785
• Molar Refractivity: 81.4818 cm^3
• Polarizability: 31.82886 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Safety Information

• Storage Warning: IRRITANT