8-[(3,3-dimethylpiperidin-1-yl)methyl]-6-ethyl-7-hydroxy-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H-chromen-4-one

• ChemBase ID: 191006
• Molecular Formular: C27H31N3O3
• Molecular Mass: 445.55334
• Monoisotopic Mass: 445.23654187
• SMILES: c1(c2c(=O)c3c(c(c(c(c3)CC)O)CN3CC(CCC3)(C)C)oc2)nc2c(n1C)cccc2
• Canonical SMILES: CCc1cc2c(c(c1O)CN1CCCC(C1)(C)C)occ(c2=O)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C27H31N3O3/c1-5-17-13-18-24(32)20(26-28-21-9-6-7-10-22(21)29(26)4)15-33-25(18)19(23(17)31)14-30-12-8-11-27(2,3)16-30/h6-7,9-10,13,15,31H,5,8,11-12,14,16H2,1-4H3
• InChIKey: IUFYMYYNJLQFDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3,3-dimethylpiperidin-1-yl)methyl]-6-ethyl-7-hydroxy-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H-chromen-4-one
• IUPAC Traditional name: 8-[(3,3-dimethylpiperidin-1-yl)methyl]-6-ethyl-7-hydroxy-3-(1-methyl-1,3-benzodiazol-2-yl)chromen-4-one

Database IDs

• PubChem SID: 164246916
• PubChem CID: 1278652

CALCULATED PROPERTIES

• Acid pKa: 5.225908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.889167
• LogD (pH = 7.4): 4.0543156
• Log P: 4.059502
• Molar Refractivity: 130.2021 cm^3
• Polarizability: 51.1047 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds