ethyl 3-[(4-chlorophenyl)methyl]piperidine-3-carboxylate hydrochloride

• ChemBase ID: 76291
• Molecular Formular: C15H21Cl2NO2
• Molecular Mass: 318.23874
• Monoisotopic Mass: 317.09493428
• SMILES: N1CC(C(=O)OCC)(Cc2ccc(cc2)Cl)CCC1.Cl
• Canonical SMILES: CCOC(=O)C1(CCCNC1)Cc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C15H20ClNO2.ClH/c1-2-19-14(18)15(8-3-9-17-11-15)10-12-4-6-13(16)7-5-12;/h4-7,17H,2-3,8-11H2,1H3;1H
• InChIKey: HIWGELPPGDRVAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(4-chlorophenyl)methyl]piperidine-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 3-[(4-chlorophenyl)methyl]piperidine-3-carboxylate hydrochloride
• Synonyms: 3-(4-chlorobenzyl)piperidine-3-ethylcarboxylate hydrochloride

Database IDs

• MDL Number: MFCD03840057
• PubChem SID: 162041197
• PubChem CID: 17998829

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.17723526
• LogD (pH = 7.4): 1.5292966
• Log P: 3.2772732
• Molar Refractivity: 76.4408 cm^3
• Polarizability: 30.326286 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true