7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(pyridin-2-yl)-2H-chromen-2-one

• ChemBase ID: 190848
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: c1(c(=O)oc2c(CN3CCN(CC3)CCO)c(ccc2c1)O)c1ncccc1
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)c(c2)c1ccccn1
• InChI: InChI=1S/C21H23N3O4/c25-12-11-23-7-9-24(10-8-23)14-17-19(26)5-4-15-13-16(21(27)28-20(15)17)18-3-1-2-6-22-18/h1-6,13,25-26H,7-12,14H2
• InChIKey: ZPPPXNDLBGFMNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246758
• PubChem CID: 5735154

CALCULATED PROPERTIES

• Acid pKa: 8.357898
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8591775
• LogD (pH = 7.4): 0.20778087
• Log P: 0.16012563
• Molar Refractivity: 106.3378 cm^3
• Polarizability: 40.900093 Å^3
• Polar Surface Area: 86.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds