3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase ID: 201196
• Molecular Formular: C23H23NO5
• Molecular Mass: 393.43242
• Monoisotopic Mass: 393.15762284
• SMILES: c1(c(=O)c2c(c(CN3CCCCC3)c(cc2)O)oc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: Oc1ccc2c(c1CN1CCCCC1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H23NO5/c25-19-6-5-16-22(26)18(15-4-7-20-21(12-15)28-11-10-27-20)14-29-23(16)17(19)13-24-8-2-1-3-9-24/h4-7,12,14,25H,1-3,8-11,13H2
• InChIKey: FPOCOMFNUAHZAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one

Database IDs

• PubChem SID: 164257106
• PubChem CID: 5435019

CALCULATED PROPERTIES

• Acid pKa: 5.313667
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8095626
• LogD (pH = 7.4): 1.9707723
• Log P: 1.9958367
• Molar Refractivity: 109.3632 cm^3
• Polarizability: 42.025307 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds