1-benzyl-5-(hydroxymethyl)-6-(4-methoxyphenyl)piperidin-2-one

• ChemBase ID: 43648
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: N1(C(=O)CCC(C1c1ccc(cc1)OC)CO)Cc1ccccc1
• Canonical SMILES: OCC1CCC(=O)N(C1c1ccc(cc1)OC)Cc1ccccc1
• InChI: InChI=1S/C20H23NO3/c1-24-18-10-7-16(8-11-18)20-17(14-22)9-12-19(23)21(20)13-15-5-3-2-4-6-15/h2-8,10-11,17,20,22H,9,12-14H2,1H3
• InChIKey: HWIROWYMGBONMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-(hydroxymethyl)-6-(4-methoxyphenyl)piperidin-2-one
• IUPAC Traditional name: 1-benzyl-5-(hydroxymethyl)-6-(4-methoxyphenyl)piperidin-2-one
• Synonyms: 1-benzyl-5-(hydroxymethyl)-6-(4-methoxyphenyl)tetrahydro-2(1H)-pyridinone; 1-Benzyl-5-(hydroxymethyl)-6-(4-methoxyphenyl)-tetrahydro-2(1H)-pyridinone

Database IDs

• MDL Number: MFCD09027093
• PubChem SID: 162048411
• PubChem CID: 18526257

CALCULATED PROPERTIES

• Acid pKa: 15.409428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.409528
• LogD (pH = 7.4): 2.4095285
• Log P: 2.4095285
• Molar Refractivity: 93.4157 cm^3
• Polarizability: 36.423573 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82 °C; 80-82°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%