N-(1-benzylpiperidin-4-yl)-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide

• ChemBase ID: 224562
• Molecular Formular: C29H34N2O4
• Molecular Mass: 474.59126
• Monoisotopic Mass: 474.25185758
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H34N2O4/c1-20(2)19-34-24-9-10-25-21(3)26(29(33)35-27(25)17-24)11-12-28(32)30-23-13-15-31(16-14-23)18-22-7-5-4-6-8-22/h4-10,17,23H,1,11-16,18-19H2,2-3H3,(H,30,32)
• InChIKey: LVXYQRTXHQGCQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280472
• PubChem CID: 52905092

CALCULATED PROPERTIES

• Acid pKa: 15.341587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0573663
• LogD (pH = 7.4): 2.781842
• Log P: 4.0321527
• Molar Refractivity: 137.7456 cm^3
• Polarizability: 53.516155 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds