4-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-6-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase ID: 204822
• Molecular Formular: C28H28N2O3
• Molecular Mass: 440.53352
• Monoisotopic Mass: 440.20999277
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: O=c1cc(CN2CCN(CC2)C(c2ccccc2)c2ccccc2)c2c(o1)cc(c(c2)O)C
• InChI: InChI=1S/C28H28N2O3/c1-20-16-26-24(18-25(20)31)23(17-27(32)33-26)19-29-12-14-30(15-13-29)28(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,16-18,28,31H,12-15,19H2,1H3
• InChIKey: RNWIXHXHMGKHGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260732
• PubChem CID: 1770504

CALCULATED PROPERTIES

• Acid pKa: 9.725235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4159544
• LogD (pH = 7.4): 4.1879888
• Log P: 4.932411
• Molar Refractivity: 131.2997 cm^3
• Polarizability: 50.646927 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds