4-hydroxy-9-(piperidin-1-yl)-8-oxa-11-azatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-10-one

• ChemBase ID: 190890
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: C12(Oc3c(C1CCCNC2=O)cc(cc3)O)N1CCCCC1
• Canonical SMILES: Oc1ccc2c(c1)C1CCCNC(=O)C1(O2)N1CCCCC1
• InChI: InChI=1S/C17H22N2O3/c20-12-6-7-15-13(11-12)14-5-4-8-18-16(21)17(14,22-15)19-9-2-1-3-10-19/h6-7,11,14,20H,1-5,8-10H2,(H,18,21)
• InChIKey: OWZTXJOOQNXRBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-9-(piperidin-1-yl)-8-oxa-11-azatricyclo[7.5.0.0^2,^7]tetradeca-2,4,6-trien-10-one
• IUPAC Traditional name: 4-hydroxy-9-(piperidin-1-yl)-8-oxa-11-azatricyclo[7.5.0.0^2,^7]tetradeca-2,4,6-trien-10-one

Database IDs

• PubChem SID: 164246800
• PubChem CID: 3743841

CALCULATED PROPERTIES

• Acid pKa: 9.739794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1067057
• LogD (pH = 7.4): 2.3945801
• Log P: 2.4018464
• Molar Refractivity: 83.1679 cm^3
• Polarizability: 32.416348 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds