1-(2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid

• ChemBase ID: 206861
• Molecular Formular: C27H25NO6
• Molecular Mass: 459.4905
• Monoisotopic Mass: 459.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C27H25NO6/c1-15-19-12-21-23(33-16(2)25(21)17-6-4-3-5-7-17)14-22(19)34-27(32)20(15)13-24(29)28-10-8-18(9-11-28)26(30)31/h3-7,12,14,18H,8-11,13H2,1-2H3,(H,30,31)
• InChIKey: UUMONYCDTWWUNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164262771
• PubChem CID: 1777416

CALCULATED PROPERTIES

• Acid pKa: 3.8304412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6492573
• LogD (pH = 7.4): 0.07392189
• Log P: 3.3220618
• Molar Refractivity: 125.5786 cm^3
• Polarizability: 50.348118 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds