6-ethyl-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-2H-chromen-2-one hydrobromide

• ChemBase ID: 189756
• Molecular Formular: C20H28BrNO3
• Molecular Mass: 410.34522
• Monoisotopic Mass: 409.12525576
• SMILES: c1(c2c(c(cc(=O)o2)C)cc(c1O)CC)CN1C(CC)CCCC1.Br
• Canonical SMILES: CCC1CCCCN1Cc1c(O)c(CC)cc2c1oc(=O)cc2C.Br
• InChI: InChI=1S/C20H27NO3.BrH/c1-4-14-11-16-13(3)10-18(22)24-20(16)17(19(14)23)12-21-9-7-6-8-15(21)5-2;/h10-11,15,23H,4-9,12H2,1-3H3;1H
• InChIKey: XEEFVIXDSFDSQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-2H-chromen-2-one hydrobromide
• IUPAC Traditional name: 6-ethyl-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one hydrobromide

Database IDs

• PubChem SID: 164245666
• PubChem CID: 18593589

CALCULATED PROPERTIES

• Acid pKa: 6.890842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7596759
• LogD (pH = 7.4): 2.9776797
• Log P: 3.0576365
• Molar Refractivity: 97.0812 cm^3
• Polarizability: 37.274487 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HBr
• Classification: Derivatives & analogs of Natural Compounds