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

• ChemBase ID: 205064
• Molecular Formular: C28H27NO6
• Molecular Mass: 473.51708
• Monoisotopic Mass: 473.18383759
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)N1CCC(C(=O)O)CC1)C)c2)C)c1ccccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C28H27NO6/c1-16-20(8-9-25(30)29-12-10-19(11-13-29)27(31)32)28(33)35-23-15-24-22(14-21(16)23)26(17(2)34-24)18-6-4-3-5-7-18/h3-7,14-15,19H,8-13H2,1-2H3,(H,31,32)
• InChIKey: HRXCSEGXUYINJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260974
• PubChem CID: 1771800

CALCULATED PROPERTIES

• Acid pKa: 4.338104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5776367
• LogD (pH = 7.4): 0.83168375
• Log P: 3.7666304
• Molar Refractivity: 130.1796 cm^3
• Polarizability: 52.190613 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds