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

• ChemBase ID: 218304
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H21NO6/c1-11-10-27-17-8-18-15(6-14(11)17)12(2)16(21(26)28-18)7-19(23)22-5-3-4-13(9-22)20(24)25/h6,8,10,13H,3-5,7,9H2,1-2H3,(H,24,25)
• InChIKey: HMYAOGSSDHMCLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274214
• PubChem CID: 16408277

CALCULATED PROPERTIES

• Acid pKa: 3.8186166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46038234
• LogD (pH = 7.4): -1.1091323
• Log P: 2.144604
• Molar Refractivity: 100.1799 cm^3
• Polarizability: 39.43165 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