1-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid

• ChemBase ID: 204461
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N1CCC(C(=O)O)CC1)C)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C26H27NO6/c1-16-20-8-9-22(32-15-23(28)27-12-10-19(11-13-27)25(29)30)17(2)24(20)33-26(31)21(16)14-18-6-4-3-5-7-18/h3-9,19H,10-15H2,1-2H3,(H,29,30)
• InChIKey: VEZJYLMJOIHBAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164260371
• PubChem CID: 1768802

CALCULATED PROPERTIES

• Acid pKa: 3.8494556
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9494848
• LogD (pH = 7.4): 0.36496058
• Log P: 3.603931
• Molar Refractivity: 122.4702 cm^3
• Polarizability: 47.15864 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds