N-{1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl}-N-phenylpropanamide

• ChemBase ID: 801075
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: C(=O)(CC)N(c1ccccc1)C1CCN(CC1)CCc1ccc(cc1)O
• Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(CC1)CCc1ccc(cc1)O
• InChI: InChI=1S/C22H28N2O2/c1-2-22(26)24(19-6-4-3-5-7-19)20-13-16-23(17-14-20)15-12-18-8-10-21(25)11-9-18/h3-11,20,25H,2,12-17H2,1H3
• InChIKey: LCMFYINHURKMTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl}-N-phenylpropanamide
• IUPAC Traditional name: N-{1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl}-N-phenylpropanamide
• Synonyms: N-{1-[2-(4-Hydroxy-phenyl)-ethyl]-piperidin-4-yl}-N-phenyl-propionamide

Database IDs

• CAS Number: 76107-53-4

CALCULATED PROPERTIES

• Acid pKa: 10.265357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5334683
• LogD (pH = 7.4): 2.255871
• Log P: 3.330571
• Molar Refractivity: 105.4634 cm^3
• Polarizability: 40.87312 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%