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

• ChemBase ID: 76290
• Molecular Formular: C16H24ClNO3
• Molecular Mass: 313.81966
• Monoisotopic Mass: 313.14447131
• SMILES: N1CC(C(=O)OCC)(Cc2ccc(cc2)OC)CCC1.Cl
• Canonical SMILES: CCOC(=O)C1(CCCNC1)Cc1ccc(cc1)OC.Cl
• InChI: InChI=1S/C16H23NO3.ClH/c1-3-20-15(18)16(9-4-10-17-12-16)11-13-5-7-14(19-2)8-6-13;/h5-8,17H,3-4,9-12H2,1-2H3;1H
• InChIKey: ZLFZZTHMDUSMIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 3-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate hydrochloride
• Synonyms: 3-(Ethoxycarbonyl)-3-(4-methoxybenzyl)piperidine hydrochloride; 4-{[3-(Ethoxycarbonyl)piperidin-3-yl]methyl}anisole hydrochloride; Ethyl 3-(4-methoxybenzyl)piperidine-3-carboxylate hydrochloride

Database IDs

• CAS Number: 176524-06-4
• MDL Number: MFCD03840056
• PubChem SID: 162041196
• PubChem CID: 17998828

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5899448
• LogD (pH = 7.4): 0.74863416
• Log P: 2.5155573
• Molar Refractivity: 78.0992 cm^3
• Polarizability: 30.979229 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold