1-{2-[(3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid

• ChemBase ID: 206128
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c1(c(c(=O)oc2c1c(OCC(=O)N1CCC(C(=O)O)CC1)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CCC(CC2)C(=O)O)c2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C26H27NO6/c1-16-12-21(32-15-23(28)27-10-8-19(9-11-27)25(29)30)24-17(2)20(26(31)33-22(24)13-16)14-18-6-4-3-5-7-18/h3-7,12-13,19H,8-11,14-15H2,1-2H3,(H,29,30)
• InChIKey: JIUNPQWTBNSGJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164262038
• PubChem CID: 1806886

CALCULATED PROPERTIES

• Acid pKa: 3.8300745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.930777
• LogD (pH = 7.4): 0.35561848
• Log P: 3.603931
• Molar Refractivity: 122.4702 cm^3
• Polarizability: 47.158707 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