6-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-3,5-dimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 216819
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H23NO5/c1-12-11-26-18-10-19-17(9-16(12)18)13(2)15(21(25)27-19)3-4-20(24)22-7-5-14(23)6-8-22/h9-11,14,23H,3-8H2,1-2H3
• InChIKey: DNMABCBBYQWMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-3,5-dimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-3,5-dimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164272729
• PubChem CID: 8016365

CALCULATED PROPERTIES

• Acid pKa: 15.177588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6782118
• LogD (pH = 7.4): 1.6782142
• Log P: 1.6782142
• Molar Refractivity: 100.2773 cm^3
• Polarizability: 39.513805 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds