4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 268821
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: c1(C(=O)N2CCC(CC2)O)cc(=O)n(cc1)C
• Canonical SMILES: OC1CCN(CC1)C(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C12H16N2O3/c1-13-5-2-9(8-11(13)16)12(17)14-6-3-10(15)4-7-14/h2,5,8,10,15H,3-4,6-7H2,1H3
• InChIKey: DNTPJJMABBQZDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyridin-2-one
• Synonyms: 4-[(4-hydroxypiperidin-1-yl)carbonyl]-1-methyl-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD12416555
• PubChem SID: 164324731
• PubChem CID: 43417275

CALCULATED PROPERTIES

• Acid pKa: 15.177556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3661183
• LogD (pH = 7.4): -1.3659413
• Log P: -1.365939
• Molar Refractivity: 64.2811 cm^3
• Polarizability: 23.96954 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.155

Product Information

• Purity: 95%