4-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-2H-chromen-2-one

• ChemBase ID: 213063
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)O)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1cc(=O)oc2c1cc(O)cc2
• InChI: InChI=1S/C16H20N2O3/c1-2-17-5-7-18(8-6-17)11-12-9-16(20)21-15-4-3-13(19)10-14(12)15/h3-4,9-10,19H,2,5-8,11H2,1H3
• InChIKey: MPTXNOHMMFZQHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxychromen-2-one

Database IDs

• PubChem SID: 164268973
• PubChem CID: 4966488

CALCULATED PROPERTIES

• Acid pKa: 9.402895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3815974
• LogD (pH = 7.4): 0.37885812
• Log P: 1.1611602
• Molar Refractivity: 82.1117 cm^3
• Polarizability: 31.514812 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds