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

• ChemBase ID: 204526
• Molecular Formular: C28H28N2O3
• Molecular Mass: 440.53352
• Monoisotopic Mass: 440.20999277
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CN1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H28N2O3/c1-32-24-12-13-25-23(18-27(31)33-26(25)19-24)20-29-14-16-30(17-15-29)28(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18-19,28H,14-17,20H2,1H3
• InChIKey: ZZHSARREGFXNJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260436
• PubChem CID: 1768968

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0350351
• LogD (pH = 7.4): 3.808834
• Log P: 4.7088914
• Molar Refractivity: 130.7408 cm^3
• Polarizability: 50.798912 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds