1-methyl-4-(2H5)phenylpiperidin-4-yl propanoate hydrochloride

• ChemBase ID: 166572
• Molecular Formular: C15H22ClNO2
• Molecular Mass: 283.79368
• Monoisotopic Mass: 283.13390663
• SMILES: C1C(CCN(C1)C)(OC(=O)CC)c1ccccc1.Cl
• 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-(^2H₅)phenylpiperidin-4-yl propanoate hydrochloride
• IUPAC Traditional name: 1-methyl-4-(^2H₅)phenylpiperidin-4-yl propanoate hydrochloride
• Synonyms: 1-Methyl-4-(phenyl-d5)-4-piperidinol 4-Propanoate Hydrochloride; 1-Methyl-4-(phenyl-d5)-4-piperidyl Ester Propionic Acid Hydrochloride; 3-Demethylprodine-d5 Hydrochloride; MCV 4528-d5; NIH 10461-d5; 3-Desmethyl Prodine-d5 Hydrochloride

Database IDs

• PubChem SID: 162260705
• PubChem CID: 71315786

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: 28.485573 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D293202

Labelled 3-Desmethyl Prodine (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)