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

• ChemBase ID: 204464
• Molecular Formular: C23H23NO4
• Molecular Mass: 377.43302
• Monoisotopic Mass: 377.16270822
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)OCO1)CN1CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=c1cc(CN2CCC(CC2)Cc2ccccc2)c2c(o1)cc1c(c2)OCO1
• InChI: InChI=1S/C23H23NO4/c25-23-11-18(19-12-21-22(27-15-26-21)13-20(19)28-23)14-24-8-6-17(7-9-24)10-16-4-2-1-3-5-16/h1-5,11-13,17H,6-10,14-15H2
• InChIKey: WANBZBVLYPVDIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260374
• PubChem CID: 1768812

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.52791
• LogD (pH = 7.4): 3.2686317
• Log P: 3.849721
• Molar Refractivity: 106.4856 cm^3
• Polarizability: 41.365093 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds