N-(1-benzylpiperidin-4-yl)-2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide

• ChemBase ID: 216522
• Molecular Formular: C29H34N2O4
• Molecular Mass: 474.59126
• Monoisotopic Mass: 474.25185758
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H34N2O4/c1-19(2)18-34-26-11-10-24-20(3)25(29(33)35-28(24)21(26)4)16-27(32)30-23-12-14-31(15-13-23)17-22-8-6-5-7-9-22/h5-11,23H,1,12-18H2,2-4H3,(H,30,32)
• InChIKey: VUNBGRPOSKREML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamide

Database IDs

• PubChem SID: 164272432
• PubChem CID: 16406826

CALCULATED PROPERTIES

• Acid pKa: 14.739082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1262214
• LogD (pH = 7.4): 2.850695
• Log P: 4.1010056
• Molar Refractivity: 138.1858 cm^3
• Polarizability: 53.44027 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds