8-[(4-phenylpiperazin-1-yl)methyl]-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

• ChemBase ID: 205119
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)OCO1)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=c1cc(CN2CCN(CC2)c2ccccc2)c2c(o1)cc1c(c2)OCO1
• InChI: InChI=1S/C21H20N2O4/c24-21-10-15(17-11-19-20(26-14-25-19)12-18(17)27-21)13-22-6-8-23(9-7-22)16-4-2-1-3-5-16/h1-5,10-12H,6-9,13-14H2
• InChIKey: KIGUFWNTHOFZKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(4-phenylpiperazin-1-yl)methyl]-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one
• IUPAC Traditional name: 8-[(4-phenylpiperazin-1-yl)methyl]-2H-[1,3]dioxolo[4,5-g]chromen-6-one

Database IDs

• PubChem SID: 164261029
• PubChem CID: 1771985

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6218328
• LogD (pH = 7.4): 2.7884903
• Log P: 2.8722029
• Molar Refractivity: 101.6476 cm^3
• Polarizability: 38.902847 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds