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

• ChemBase ID: 216293
• Molecular Formular: C28H32N2O4
• Molecular Mass: 460.56468
• Monoisotopic Mass: 460.23620751
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C28H32N2O4/c1-19(2)18-33-23-9-10-24-20(3)25(28(32)34-26(24)15-23)16-27(31)29-22-11-13-30(14-12-22)17-21-7-5-4-6-8-21/h4-10,15,22H,1,11-14,16-18H2,2-3H3,(H,29,31)
• InChIKey: LOPNDILTMIBPEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272203
• PubChem CID: 16406687

CALCULATED PROPERTIES

• Acid pKa: 14.7169285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.61280006
• LogD (pH = 7.4): 2.3372736
• Log P: 3.587584
• Molar Refractivity: 133.1446 cm^3
• Polarizability: 51.67283 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