methyl 2-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}acetate hydrochloride

• ChemBase ID: 55233
• Molecular Formular: C15H21Cl2NO2
• Molecular Mass: 318.23874
• Monoisotopic Mass: 317.09493428
• SMILES: N1(Cc2ccc(Cl)cc2)CCC(CC(=O)OC)CC1.Cl
• Canonical SMILES: COC(=O)CC1CCN(CC1)Cc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C15H20ClNO2.ClH/c1-19-15(18)10-12-6-8-17(9-7-12)11-13-2-4-14(16)5-3-13;/h2-5,12H,6-11H2,1H3;1H
• InChIKey: VQYFOXAIWHBGEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}acetate hydrochloride
• IUPAC Traditional name: methyl 2-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}acetate hydrochloride
• Synonyms: Methyl [1-(4-chlorobenzyl)piperidin-4-yl]acetate hydrochloride

Database IDs

• MDL Number: MFCD09455700
• PubChem SID: 162059996
• PubChem CID: 17221667

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.39012584
• LogD (pH = 7.4): 2.160662
• Log P: 2.9262934
• Molar Refractivity: 77.1316 cm^3
• Polarizability: 30.324324 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false