1,2,5-trimethyl-4-(2H5)phenylpiperidin-4-yl propanoate hydrochloride

• ChemBase ID: 179200
• Molecular Formular: C17H26ClNO2
• Molecular Mass: 311.84684
• Monoisotopic Mass: 311.16520676
• SMILES: C1(C(CC(N(C1)C)C)(OC(=O)CC)c1ccccc1)C.Cl
• Canonical SMILES: CCC(=O)OC1(CC(C)N(CC1C)C)c1ccccc1.Cl
• InChI: InChI=1S/C17H25NO2.ClH/c1-5-16(19)20-17(15-9-7-6-8-10-15)11-14(3)18(4)12-13(17)2;/h6-10,13-14H,5,11-12H2,1-4H3;1H
• InChIKey: USGVEUCDHRWIRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5-trimethyl-4-(^2H₅)phenylpiperidin-4-yl propanoate hydrochloride
• IUPAC Traditional name: 1,2,5-trimethyl-4-(^2H₅)phenylpiperidin-4-yl propanoate hydrochloride
• Synonyms: 1,2,5-Trimethyl-4-(phenyl-d5)-4-piperidinol 4-Propanoate Hydrochloride; 1,2,5-Trimethyl-4-(phenyl-d5)-4-piperidinol Propionate Hydrochloride; Propionic Acid 1,2,5-Trimethyl-4-(phenyl-d5)-4-piperidyl Ester Hydrochloride; 11,2,5-Trimethyl-4-(phenyl-d5)-4-(propionoxy)piperidine Hydrochloride; 1,2,5-Trimethyl-4-(phenyl-d5)-4-piperidol Propionate Hydrochloride; Dimethylmeperidine-d5; Promedol-d5 Hydrochloride; Trimeperidine-d5 Hydrochloride

Database IDs

• PubChem SID: 164235110
• PubChem CID: 71752815

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.07135766
• LogD (pH = 7.4): 1.4510638
• Log P: 3.1940308
• Molar Refractivity: 80.8282 cm^3
• Polarizability: 32.17422 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T795802

Labelled Promedol (P756500). Analgesic (narcotic). Controlled substance (opiate).

REFERENCES

• Diamond, et al.: J. Med. Chem., 7, 57 (1964)