3-hydroxy-1,6-dimethyl-2-(piperidin-1-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase ID: 227055
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: c1(n(c(cc(=O)c1O)C)C)CN1CCCCC1
• Canonical SMILES: Oc1c(=O)cc(n(c1CN1CCCCC1)C)C
• InChI: InChI=1S/C13H20N2O2/c1-10-8-12(16)13(17)11(14(10)2)9-15-6-4-3-5-7-15/h8,17H,3-7,9H2,1-2H3
• InChIKey: RLHTUBQCMAHXES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1,6-dimethyl-2-(piperidin-1-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-hydroxy-1,6-dimethyl-2-(piperidin-1-ylmethyl)pyridin-4-one

Database IDs

• PubChem SID: 164282965
• PubChem CID: 24881323

CALCULATED PROPERTIES

• Acid pKa: 11.709788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.82117504
• LogD (pH = 7.4): 0.8736532
• Log P: 1.3263234
• Molar Refractivity: 71.9292 cm^3
• Polarizability: 26.08767 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds