1-methyl-6-(piperidin-4-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 798792
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: n1(c(=O)cccc1C1CCNCC1)C
• Canonical SMILES: O=c1cccc(n1C)C1CCNCC1
• InChI: InChI=1S/C11H16N2O/c1-13-10(3-2-4-11(13)14)9-5-7-12-8-6-9/h2-4,9,12H,5-8H2,1H3
• InChIKey: DCQCWEOHCJXVDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-(piperidin-4-yl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-methyl-6-(piperidin-4-yl)pyridin-2-one
• Synonyms: 1-methyl-6-(piperidin-4-yl)pyridin-2(1H)-one

Database IDs

• CAS Number: 1138218-10-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0321956
• LogD (pH = 7.4): -2.3823917
• Log P: 0.19016166
• Molar Refractivity: 58.9869 cm^3
• Polarizability: 21.784323 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%