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

• ChemBase ID: 55236
• Molecular Formular: C16H24ClNO3
• Molecular Mass: 313.81966
• Monoisotopic Mass: 313.14447131
• SMILES: N1(Cc2ccc(cc2)OC)CCC(CC(=O)OC)CC1.Cl
• Canonical SMILES: COC(=O)CC1CCN(CC1)Cc1ccc(cc1)OC.Cl
• InChI: InChI=1S/C16H23NO3.ClH/c1-19-15-5-3-14(4-6-15)12-17-9-7-13(8-10-17)11-16(18)20-2;/h3-6,13H,7-12H2,1-2H3;1H
• InChIKey: GWNNWATVZSXVCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09455704
• PubChem SID: 162059999
• PubChem CID: 17221675

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8130291
• LogD (pH = 7.4): 0.9104862
• Log P: 2.1645775
• Molar Refractivity: 78.79 cm^3
• Polarizability: 30.977211 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false