3-hydroxy-6-(hydroxymethyl)-2-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-4H-pyran-4-one

• ChemBase ID: 218349
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: c1(c(c(=O)cc(o1)CO)O)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: OCc1cc(=O)c(c(o1)CN1CCCCC1c1cccnc1)O
• InChI: InChI=1S/C17H20N2O4/c20-11-13-8-15(21)17(22)16(23-13)10-19-7-2-1-5-14(19)12-4-3-6-18-9-12/h3-4,6,8-9,14,20,22H,1-2,5,7,10-11H2
• InChIKey: QEWDBSYNKIMLOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-6-(hydroxymethyl)-2-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-4H-pyran-4-one
• IUPAC Traditional name: 3-hydroxy-6-(hydroxymethyl)-2-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}pyran-4-one

Database IDs

• PubChem SID: 164274259
• PubChem CID: 16408319

CALCULATED PROPERTIES

• Acid pKa: 9.065704
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.011569588
• LogD (pH = 7.4): 0.74084574
• Log P: 0.7803611
• Molar Refractivity: 88.6232 cm^3
• Polarizability: 33.131977 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds