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

• ChemBase ID: 200850
• Molecular Formular: C29H29NO6
• Molecular Mass: 487.54366
• Monoisotopic Mass: 487.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C29H29NO6/c1-17-19(3)35-24-16-25-23(15-22(17)24)18(2)21(27(32)36-25)9-10-26(31)30-13-11-29(12-14-30,28(33)34)20-7-5-4-6-8-20/h4-8,15-16H,9-14H2,1-3H3,(H,33,34)
• InChIKey: IMSCSHTYURQMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256760
• PubChem CID: 1805763

CALCULATED PROPERTIES

• Acid pKa: 4.295644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0939913
• LogD (pH = 7.4): 1.3564608
• Log P: 4.3226447
• Molar Refractivity: 134.6806 cm^3
• Polarizability: 52.598503 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