N-(2-fluorophenyl)-2-methoxy-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide

• ChemBase ID: 128688
• Molecular Formular: C22H27FN2O2
• Molecular Mass: 370.4603832
• Monoisotopic Mass: 370.20565633
• SMILES: COCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1F
• Canonical SMILES: COCC(=O)N(c1ccccc1F)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H27FN2O2/c1-27-17-22(26)25(21-10-6-5-9-20(21)23)19-12-15-24(16-13-19)14-11-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3
• InChIKey: NYISTOZKVCMVEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-2-methoxy-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
• IUPAC Traditional name: ocfentanil
• Synonyms: Ocfentanyl; A-3217; Ocfentanil

Database IDs

• CAS Number: 101343-69-5
• PubChem SID: 162222994
• PubChem CID: 60575
• Unique Ingredient Identifier: MX52WBC8EV
• Wikipedia Title: Ocfentanil

CALCULATED PROPERTIES

• Acid pKa: 15.808252
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1125303
• LogD (pH = 7.4): 1.8382647
• Log P: 3.083543
• Molar Refractivity: 105.5254 cm^3
• Polarizability: 40.5967 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true