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

• ChemBase ID: 222841
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(c(=O)oc2c(CN3CCN(CC3)C)c(ccc2c1)O)c1ncccc1
• Canonical SMILES: CN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)c(c2)c1ccccn1
• InChI: InChI=1S/C20H21N3O3/c1-22-8-10-23(11-9-22)13-16-18(24)6-5-14-12-15(20(25)26-19(14)16)17-4-2-3-7-21-17/h2-7,12,24H,8-11,13H2,1H3
• InChIKey: ISNLLRBVIGXLKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278751
• PubChem CID: 5349605

CALCULATED PROPERTIES

• Acid pKa: 6.6946096
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2291111
• LogD (pH = 7.4): 0.85967803
• Log P: 0.83157265
• Molar Refractivity: 100.0455 cm^3
• Polarizability: 38.434383 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds