1-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxamide

• ChemBase ID: 204228
• Molecular Formular: C25H26N2O5
• Molecular Mass: 434.48434
• Monoisotopic Mass: 434.18417194
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N1CCC(C(=O)N)CC1)Cc1ccccc1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C25H26N2O5/c1-16-20-8-7-19(31-15-23(28)27-11-9-18(10-12-27)24(26)29)14-22(20)32-25(30)21(16)13-17-5-3-2-4-6-17/h2-8,14,18H,9-13,15H2,1H3,(H2,26,29)
• InChIKey: ZWOWPHCQMUUKMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{2-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy]acetyl}piperidine-4-carboxamide

Database IDs

• PubChem SID: 164260138
• PubChem CID: 1768173

CALCULATED PROPERTIES

• Acid pKa: 15.669451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2835665
• LogD (pH = 7.4): 2.283567
• Log P: 2.283567
• Molar Refractivity: 119.2512 cm^3
• Polarizability: 46.080246 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds