ethyl 1-benzylpiperidine-3-carboxylate

• ChemBase ID: 91298
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: N1(CCCC(C1)C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C15H21NO2/c1-2-18-15(17)14-9-6-10-16(12-14)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
• InChIKey: CDMAVYOAEITWFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzylpiperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-benzylpiperidine-3-carboxylate
• Synonyms: Ethyl 1-benzylpiperidine-3-carboxylate 98%

Database IDs

• CAS Number: 72551-53-2
• MDL Number: MFCD00191221
• PubChem SID: 162078002
• PubChem CID: 2736370

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.39713582
• LogD (pH = 7.4): 1.3002439
• Log P: 2.6463628
• Molar Refractivity: 72.3463 cm^3
• Polarizability: 28.46544 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-128°C

Safety Information

• Storage Warning: Irritant