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

• ChemBase ID: 218602
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C22H23NO6/c1-11-13(3)28-18-9-19-16(7-15(11)18)12(2)17(22(27)29-19)8-20(24)23-6-4-5-14(10-23)21(25)26/h7,9,14H,4-6,8,10H2,1-3H3,(H,25,26)
• InChIKey: QADHZFBIOZXPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274512
• PubChem CID: 16408556

CALCULATED PROPERTIES

• Acid pKa: 3.8190243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66033703
• LogD (pH = 7.4): -0.90937954
• Log P: 2.3441653
• Molar Refractivity: 105.3296 cm^3
• Polarizability: 41.19076 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds