1-methyl-4-phenylpiperidin-4-yl propanoate hydrochloride

• ChemBase ID: 166571
• Molecular Formular: C15H22ClNO2
• Molecular Mass: 283.79368
• Monoisotopic Mass: 283.13390663
• SMILES: Cl.C1C(CCN(C1)C)(OC(=O)CC)c1ccccc1
• Canonical SMILES: CCC(=O)OC1(CCN(CC1)C)c1ccccc1.Cl
• InChI: InChI=1S/C15H21NO2.ClH/c1-3-14(17)18-15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3;1H
• InChIKey: WQANBUZBKNCRKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-phenylpiperidin-4-yl propanoate hydrochloride
• IUPAC Traditional name: PPMP hydrochloride
• Synonyms: 1-Methyl-4-phenyl-4-piperidinol 4-Propanoate Hydrochloride; 1-methyl-4-phenyl-4-piperidyl Ester Propionic Acid Hydrochloride; 3-Demethylprodine Hydrochloride; MCV 4528; NIH 10461; MPPP; 3-Desmethyl Prodine Hydrochloride

Database IDs

• CAS Number: 4968-48-3
• PubChem SID: 162260704
• PubChem CID: 3030770

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6458344
• LogD (pH = 7.4): 1.0883346
• Log P: 2.2981322
• Molar Refractivity: 71.993 cm^3
• Polarizability: 28.462584 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D293200

The primary metabolite in vitro and in vivo for α-Prodine (P755300) and β-Prodine (P755305).

REFERENCES

• Abdel-Monem, M.M., et al.: J. Med. Chem., 15, 494 (1972)