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

• ChemBase ID: 199029
• 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)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C22H23NO6/c1-11-13(3)28-18-10-19-16(8-15(11)18)12(2)17(22(27)29-19)9-20(24)23-6-4-14(5-7-23)21(25)26/h8,10,14H,4-7,9H2,1-3H3,(H,25,26)
• InChIKey: NINYXPKLAIPKPV-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-4-carboxylic acid
• IUPAC Traditional name: 1-(2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164254939
• PubChem CID: 1754052

CALCULATED PROPERTIES

• Acid pKa: 3.8310862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51607543
• LogD (pH = 7.4): -1.0595747
• Log P: 2.188258
• Molar Refractivity: 105.4836 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