methyl 1-benzyl-4-{N-[(1,2,3,4,5,6-13C6)phenyl]propanamido}piperidine-4-carboxylate

• ChemBase ID: 176045
• Molecular Formular: C23H28N2O3
• Molecular Mass: 386.43594903
• Monoisotopic Mass: 386.23012179
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)N(C1(CCN(CC1)Cc1ccccc1)C(=O)OC)C(=O)CC
• Canonical SMILES: CCC(=O)N(C1(CCN(CC1)Cc1ccccc1)C(=O)OC)[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C23H28N2O3/c1-3-21(26)25(20-12-8-5-9-13-20)23(22(27)28-2)14-16-24(17-15-23)18-19-10-6-4-7-11-19/h4-13H,3,14-18H2,1-2H3/i5+1,8+1,9+1,12+1,13+1,20+1
• InChIKey: QKRGHVDSVANHAD-XUTDRSDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-4-{N-[(1,2,3,4,5,6-^1^3C₆)phenyl]propanamido}piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-4-{N-[(1,2,3,4,5,6-^1^3C₆)phenyl]propanamido}piperidine-4-carboxylate
• Synonyms: Methyl 4[N-(1-Oxopropyl)-N-(phenyl-13C6)amino]-1-benzyl-4-piperidinecarboxylate; 4-[(1-Oxopropyl)(phenyl-13C6-amino]-1-benzyl-4-piperidinecarboxylic Acid Methyl Ester

Database IDs

• PubChem SID: 164231955
• PubChem CID: 45040168

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.201868
• LogD (pH = 7.4): 2.9059048
• Log P: 3.378862
• Molar Refractivity: 109.621 cm^3
• Polarizability: 42.93816 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate; Methanol
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - O859002

Labelled Remifentanil derivative.

REFERENCES

• James, M.K., et al.: J. Pharmacol. Exp. Ther., 259, 712 (1991)
• Hoffman, W.E., et al.: Anesthesiology, 79, 107 (1991)
• Selinger, K., et al.: J. Pharm. Biomed. Anal., 12, 243 (1991)
• Richardson, T.D., et al.: Expert Opin. Drug Saf., 4, 643 (1991)