N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide

• ChemBase ID: 1256
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: OC(CN1CCC(N(c2ccccc2)C(=O)CC)CC1)c1ccccc1
• Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(CC1)CC(c1ccccc1)O
• InChI: InChI=1S/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3
• InChIKey: JEFVHLMGRUJLET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide
• IUPAC Traditional name: betahydroxyfentanyl; β-hydroxyfentanyl
• Synonyms: Beta-hydroxyfentanyl; N-[1-(2-Hydroxy-2-phenyl-ethyl)-piperidin-4-yl]-N-phenyl-propionamide

Database IDs

• CAS Number: 78995-10-5
• PubChem SID: 160964716; 46505363
• PubChem CID: 62278

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19146234
• LogD (pH = 7.4): 1.9639229
• Log P: 2.8965025
• Molar Refractivity: 104.69 cm^3
• Polarizability: 40.963505 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.96
• LOG S: -3.49
• Solubility (Water): 1.14e-01 g/l

PROPERTIES

Product Information

• Purity: 98%

DETAILS

DrugBank - DB01453

Drug information: illicit; experimental