ethyl 3-phenyl-3-(piperidin-4-yl)propanoate hydrochloride

• ChemBase ID: 259665
• Molecular Formular: C16H24ClNO2
• Molecular Mass: 297.82026
• Monoisotopic Mass: 297.14955669
• SMILES: C(CC(=O)OCC)(c1ccccc1)C1CCNCC1.Cl
• Canonical SMILES: CCOC(=O)CC(c1ccccc1)C1CCNCC1.Cl
• InChI: InChI=1S/C16H23NO2.ClH/c1-2-19-16(18)12-15(13-6-4-3-5-7-13)14-8-10-17-11-9-14;/h3-7,14-15,17H,2,8-12H2,1H3;1H
• InChIKey: JZGRHAQYNAJXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-phenyl-3-(piperidin-4-yl)propanoate hydrochloride
• IUPAC Traditional name: ethyl 3-phenyl-3-(piperidin-4-yl)propanoate hydrochloride
• Synonyms: ethyl 3-phenyl-3-(piperidin-4-yl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD11858116
• PubChem SID: 164315575
• PubChem CID: 42944937

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7946183
• LogD (pH = 7.4): -0.33715954
• Log P: 2.4369273
• Molar Refractivity: 76.4127 cm^3
• Polarizability: 30.311195 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.909

Product Information

• Purity: 95%