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

• ChemBase ID: 206716
• Molecular Formular: C28H28N2O3
• Molecular Mass: 440.53352
• Monoisotopic Mass: 440.20999277
• SMILES: c12c(c(cc(=O)o1)CN1CCN(C(c3ccccc3)c3ccccc3)CC1)ccc(c2C)O
• Canonical SMILES: O=c1cc(CN2CCN(CC2)C(c2ccccc2)c2ccccc2)c2c(o1)c(C)c(cc2)O
• InChI: InChI=1S/C28H28N2O3/c1-20-25(31)13-12-24-23(18-26(32)33-28(20)24)19-29-14-16-30(17-15-29)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,27,31H,14-17,19H2,1H3
• InChIKey: AXSCJLSEXYZRQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262626
• PubChem CID: 5576567

CALCULATED PROPERTIES

• Acid pKa: 8.525446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.413134
• LogD (pH = 7.4): 4.124527
• Log P: 4.4360123
• Molar Refractivity: 131.2997 cm^3
• Polarizability: 50.648346 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