3,4,9-trimethyl-8-[2-oxo-2-(piperidin-1-yl)ethyl]-7H-furo[2,3-f]chromen-7-one

• ChemBase ID: 216182
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: c1(c(c2c3c(c(cc2oc1=O)C)c(co3)C)C)CC(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C21H23NO4/c1-12-9-16-19(20-18(12)13(2)11-25-20)14(3)15(21(24)26-16)10-17(23)22-7-5-4-6-8-22/h9,11H,4-8,10H2,1-3H3
• InChIKey: MKEXKRCPCFIZER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,9-trimethyl-8-[2-oxo-2-(piperidin-1-yl)ethyl]-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 3,4,9-trimethyl-8-[2-oxo-2-(piperidin-1-yl)ethyl]furo[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164272092
• PubChem CID: 4914347

CALCULATED PROPERTIES

• Acid pKa: 14.638312
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2793734
• LogD (pH = 7.4): 3.2793734
• Log P: 3.2793734
• Molar Refractivity: 99.1352 cm^3
• Polarizability: 38.81272 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds