9-hydroxy-4-[2-(piperidin-1-yl)acetyl]-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-5-one

• ChemBase ID: 201713
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c12c(c3c(oc1=O)ccc(c3)O)CCCN2C(=O)CN1CCCCC1
• Canonical SMILES: O=C(N1CCCc2c1c(=O)oc1c2cc(cc1)O)CN1CCCCC1
• InChI: InChI=1S/C19H22N2O4/c22-13-6-7-16-15(11-13)14-5-4-10-21(18(14)19(24)25-16)17(23)12-20-8-2-1-3-9-20/h6-7,11,22H,1-5,8-10,12H2
• InChIKey: RCGISSJDMXQGAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-4-[2-(piperidin-1-yl)acetyl]-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-5-one
• IUPAC Traditional name: 9-hydroxy-4-[2-(piperidin-1-yl)acetyl]-1H,2H,3H-chromeno[3,4-b]pyridin-5-one

Database IDs

• PubChem SID: 164257623
• PubChem CID: 750510

CALCULATED PROPERTIES

• Acid pKa: 9.322072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14123602
• LogD (pH = 7.4): 1.3946828
• Log P: 1.6506068
• Molar Refractivity: 94.2173 cm^3
• Polarizability: 36.008907 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds