1-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid

• ChemBase ID: 201054
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CCC(C(=O)O)CC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C22H23NO6/c1-11-10-28-19-13(3)20-16(8-15(11)19)12(2)17(22(27)29-20)9-18(24)23-6-4-14(5-7-23)21(25)26/h8,10,14H,4-7,9H2,1-3H3,(H,25,26)
• InChIKey: GIKNHCTYCDMMFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164256964
• PubChem CID: 1758916

CALCULATED PROPERTIES

• Acid pKa: 3.8331664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.83194417
• LogD (pH = 7.4): -0.74472094
• Log P: 2.5021179
• Molar Refractivity: 105.3751 cm^3
• Polarizability: 41.193356 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