ethyl 1-benzoylpiperidine-4-carboxylate

• ChemBase ID: 92985
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: N1(CCC(CC1)C(=O)OCC)C(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C15H19NO3/c1-2-19-15(18)13-8-10-16(11-9-13)14(17)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
• InChIKey: KZRCFZMHWBAFHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzoylpiperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-benzoylpiperidine-4-carboxylate
• Synonyms: Ethyl 1-benzoylpiperidine-4-carboxylate 97%

Database IDs

• MDL Number: MFCD00667804
• PubChem SID: 162079683
• PubChem CID: 735824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8470498
• LogD (pH = 7.4): 1.8470509
• Log P: 1.8470509
• Molar Refractivity: 72.8294 cm^3
• Polarizability: 27.934977 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 169-171°C

Safety Information

• Storage Warning: Irritant