N-(1-benzylpiperidin-4-yl)-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide

• ChemBase ID: 224705
• Molecular Formular: C26H30N2O4
• Molecular Mass: 434.5274
• Monoisotopic Mass: 434.22055745
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C26H30N2O4/c1-18-14-26(30)32-24-16-23(31-2)20(15-22(18)24)8-9-25(29)27-21-10-12-28(13-11-21)17-19-6-4-3-5-7-19/h3-7,14-16,21H,8-13,17H2,1-2H3,(H,27,29)
• InChIKey: OINYFMGDWDKGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamide

Database IDs

• PubChem SID: 164280615
• PubChem CID: 52905223

CALCULATED PROPERTIES

• Acid pKa: 15.408505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20062755
• LogD (pH = 7.4): 1.9251019
• Log P: 3.1754127
• Molar Refractivity: 124.985 cm^3
• Polarizability: 48.22597 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds