3-(4-chlorophenyl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-4H-chromen-4-one

• ChemBase ID: 189528
• Molecular Formular: C23H24ClNO3
• Molecular Mass: 397.89456
• Monoisotopic Mass: 397.14447131
• SMILES: c1(c2c(c(=O)c(co2)c2ccc(cc2)Cl)ccc1O)CN1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1Cc1c(O)ccc2c1occ(c2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClNO3/c1-2-17-5-3-4-12-25(17)13-19-21(26)11-10-18-22(27)20(14-28-23(18)19)15-6-8-16(24)9-7-15/h6-11,14,17,26H,2-5,12-13H2,1H3
• InChIKey: LBDVSYMOKHTHGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxychromen-4-one

Database IDs

• PubChem SID: 164245438
• PubChem CID: 5345041

CALCULATED PROPERTIES

• Acid pKa: 4.954454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9248183
• LogD (pH = 7.4): 4.0245614
• Log P: 4.0263004
• Molar Refractivity: 112.1534 cm^3
• Polarizability: 43.259487 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds