propan-2-yl 1-(2H3)methyl-4-phenylpiperidine-4-carboxylate hydrochloride

• ChemBase ID: 176932
• Molecular Formular: C16H24ClNO2
• Molecular Mass: 297.82026
• Monoisotopic Mass: 297.14955669
• SMILES: C1C(CCN(C1)C)(C(=O)OC(C)C)c1ccccc1.Cl
• Canonical SMILES: CN1CCC(CC1)(C(=O)OC(C)C)c1ccccc1.Cl
• InChI: InChI=1S/C16H23NO2.ClH/c1-13(2)19-15(18)16(9-11-17(3)12-10-16)14-7-5-4-6-8-14;/h4-8,13H,9-12H2,1-3H3;1H
• InChIKey: VYVLFCINFLFVBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 1-(^2H₃)methyl-4-phenylpiperidine-4-carboxylate hydrochloride
• IUPAC Traditional name: isopropyl 1-(^2H₃)methyl-4-phenylpiperidine-4-carboxylate hydrochloride
• Synonyms: 1-(Methyl-d3)-4-phenyl-4-piperidinecarboxylic Acid 1-Methylethyl Ester Hydrochloride; 1-(Methyl-d3)-4-phenylisonipecotic Acid Isopropyl Ester Hydrochloride; 1-(Methyl-d3)-4-phenylpiperidine-4-carboxylic Acid Isopropyl Ester Hydrochloride; Gevelina-d3 Hydrochloride; Ipropethidine-d3 Hydrochloride; Isopedine-d3 Hydrochloride; Isopropyl 1-(Methyl-d3)-4-phenylisonipecotate Hydrochloride; Isopropyl 1-(Methyl-d3)-4-phenylpiperidine-4-carboxylate Hydrochloride; Properidin-d3 Hydrochloride; Properidine-d3 Hydrochloride

Database IDs

• PubChem SID: 164232842
• PubChem CID: 71751776

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.27021196
• LogD (pH = 7.4): 2.0438964
• Log P: 2.8723755
• Molar Refractivity: 76.9025 cm^3
• Polarizability: 30.30936 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P769502

Labelled Properidine (P769500). A potential drug of abuse, protected against misuse.

REFERENCES

• Meyers, J., et al.: Drugs Topics, 141, 98 (1997)