3,5-dimethyl-6-[3-oxo-3-(piperidin-1-yl)propyl]-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 216421
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H23NO4/c1-13-12-25-18-11-19-17(10-16(13)18)14(2)15(21(24)26-19)6-7-20(23)22-8-4-3-5-9-22/h10-12H,3-9H2,1-2H3
• InChIKey: RFAHXYBNZIKQLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-6-[3-oxo-3-(piperidin-1-yl)propyl]-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3,5-dimethyl-6-[3-oxo-3-(piperidin-1-yl)propyl]furo[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164272331
• PubChem CID: 4914247

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2105184
• LogD (pH = 7.4): 3.2105207
• Log P: 3.2105207
• Molar Refractivity: 98.695 cm^3
• Polarizability: 38.887955 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds