4-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-6-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase ID: 204083
• Molecular Formular: C23H24N2O5
• Molecular Mass: 408.44706
• Monoisotopic Mass: 408.16852188
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=c1cc(CN2CCN(CC2)Cc2ccc3c(c2)OCO3)c2c(o1)cc(c(c2)O)C
• InChI: InChI=1S/C23H24N2O5/c1-15-8-21-18(11-19(15)26)17(10-23(27)30-21)13-25-6-4-24(5-7-25)12-16-2-3-20-22(9-16)29-14-28-20/h2-3,8-11,26H,4-7,12-14H2,1H3
• InChIKey: VNHTWZJYWKBAKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-6-hydroxy-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-6-hydroxy-7-methylchromen-2-one

Database IDs

• PubChem SID: 164259993
• PubChem CID: 1767723

CALCULATED PROPERTIES

• Acid pKa: 9.71335
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0118432
• LogD (pH = 7.4): 2.607841
• Log P: 2.9154117
• Molar Refractivity: 112.7838 cm^3
• Polarizability: 43.500206 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds