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

• ChemBase ID: 198938
• Molecular Formular: C28H27NO6
• Molecular Mass: 473.51708
• Monoisotopic Mass: 473.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C28H27NO6/c1-16-18(3)34-23-15-24-21(13-20(16)23)17(2)22(26(31)35-24)14-25(30)29-11-9-28(10-12-29,27(32)33)19-7-5-4-6-8-19/h4-8,13,15H,9-12,14H2,1-3H3,(H,32,33)
• InChIKey: IFDBAUCHEXPLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254848
• PubChem CID: 1803289

CALCULATED PROPERTIES

• Acid pKa: 3.8977818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2702384
• LogD (pH = 7.4): 0.66333807
• Log P: 3.878076
• Molar Refractivity: 130.0796 cm^3
• Polarizability: 50.758324 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