5-(hydroxymethyl)-6-(4-methoxyphenyl)-1-methylpiperidin-2-one

• ChemBase ID: 276652
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1(C(=O)CCC(C1c1ccc(cc1)OC)CO)C
• Canonical SMILES: OCC1CCC(=O)N(C1c1ccc(cc1)OC)C
• InChI: InChI=1S/C14H19NO3/c1-15-13(17)8-5-11(9-16)14(15)10-3-6-12(18-2)7-4-10/h3-4,6-7,11,14,16H,5,8-9H2,1-2H3
• InChIKey: MKOORXKZEHGBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-6-(4-methoxyphenyl)-1-methylpiperidin-2-one
• IUPAC Traditional name: 5-(hydroxymethyl)-6-(4-methoxyphenyl)-1-methylpiperidin-2-one
• Synonyms: 5-(hydroxymethyl)-6-(4-methoxyphenyl)-1-methylpiperidin-2-one

Database IDs

• MDL Number: MFCD19382259
• PubChem SID: 164332562
• PubChem CID: 54594287

CALCULATED PROPERTIES

• Acid pKa: 15.409463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68505484
• LogD (pH = 7.4): 0.68505526
• Log P: 0.6850553
• Molar Refractivity: 68.8031 cm^3
• Polarizability: 26.836296 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.846

Product Information

• Purity: 95%