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

• ChemBase ID: 200432
• Molecular Formular: C24H27NO4
• Molecular Mass: 393.47548
• Monoisotopic Mass: 393.19400835
• SMILES: c12c(c(=O)c(c(o1)C)c1ccc(cc1)OC)ccc(c2CN1CCC(CC1)C)O
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2CN1CCC(CC1)C)O
• InChI: InChI=1S/C24H27NO4/c1-15-10-12-25(13-11-15)14-20-21(26)9-8-19-23(27)22(16(2)29-24(19)20)17-4-6-18(28-3)7-5-17/h4-9,15,26H,10-14H2,1-3H3
• InChIKey: KPPSROAKKZWYBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256342
• PubChem CID: 5830580

CALCULATED PROPERTIES

• Acid pKa: 4.9801173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7132819
• LogD (pH = 7.4): 2.8074207
• Log P: 2.8158038
• Molar Refractivity: 115.2367 cm^3
• Polarizability: 43.914036 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds