tert-butyl 4-[3-(benzyloxy)-N-(2H5)phenylpropanamido]piperidine-1-carboxylate

• ChemBase ID: 161464
• Molecular Formular: C26H34N2O4
• Molecular Mass: 438.55916
• Monoisotopic Mass: 438.25185758
• SMILES: C1CN(CCC1N(c1ccccc1)C(=O)CCOCc1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N(c1ccccc1)C1CCN(CC1)C(=O)OC(C)(C)C)CCOCc1ccccc1
• InChI: InChI=1S/C26H34N2O4/c1-26(2,3)32-25(30)27-17-14-23(15-18-27)28(22-12-8-5-9-13-22)24(29)16-19-31-20-21-10-6-4-7-11-21/h4-13,23H,14-20H2,1-3H3
• InChIKey: FGSPHXKQGVSJBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[3-(benzyloxy)-N-(^2H₅)phenylpropanamido]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[3-(benzyloxy)-N-(^2H₅)phenylpropanamido]piperidine-1-carboxylate
• Synonyms: 3-Benzyloxy-N-phenyl-N-4-(N-tert-butoxycarbonylpiperidinylpropanamide)-d5; O-Benzyl-N-tert-butoxycarbonyl ω-Hydroxy Norfentanyl-d5

Database IDs

• PubChem SID: 162255599
• PubChem CID: 71313792

CALCULATED PROPERTIES

• Acid pKa: 17.846834
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7893379
• LogD (pH = 7.4): 3.7893379
• Log P: 3.7893379
• Molar Refractivity: 124.9538 cm^3
• Polarizability: 48.783405 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol; Tetrahydrofuran
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - B233602

Labelled, protected Fentanyl metabolite.