4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 268621
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: c1(C(=O)N2CCC(CC2)CO)cc(=O)n(cc1)C
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C13H18N2O3/c1-14-5-4-11(8-12(14)17)13(18)15-6-2-10(9-16)3-7-15/h4-5,8,10,16H,2-3,6-7,9H2,1H3
• InChIKey: JCYLFIAOTOOSAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
• Synonyms: 4-{[4-(hydroxymethyl)piperidin-1-yl]carbonyl}-1-methyl-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD12890190
• PubChem SID: 164324531
• PubChem CID: 47003370

CALCULATED PROPERTIES

• Acid pKa: 15.467147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9055203
• LogD (pH = 7.4): -0.9053406
• Log P: -0.9053383
• Molar Refractivity: 69.0991 cm^3
• Polarizability: 25.80179 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): -1.536

Product Information

• Purity: 95%