methyl 2-(1-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetyl}piperidin-4-yl)acetate

• ChemBase ID: 225388
• Molecular Formular: C21H27NO7
• Molecular Mass: 405.44158
• Monoisotopic Mass: 405.17875221
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)N1CCC(CC(=O)OC)CC1)(C)C
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C21H27NO7/c1-21(2)11-16(24)20-15(23)9-14(10-17(20)29-21)28-12-18(25)22-6-4-13(5-7-22)8-19(26)27-3/h9-10,13,23H,4-8,11-12H2,1-3H3
• InChIKey: UKMXFDHAZLOVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetyl}piperidin-4-yl)acetate
• IUPAC Traditional name: methyl 2-(1-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetyl}piperidin-4-yl)acetate

Database IDs

• PubChem SID: 164281298
• PubChem CID: 56763592

CALCULATED PROPERTIES

• Acid pKa: 9.876396
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7234598
• LogD (pH = 7.4): 1.722042
• Log P: 1.723478
• Molar Refractivity: 103.9917 cm^3
• Polarizability: 40.574486 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds