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

• ChemBase ID: 201721
• 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)N1CCC(C(=O)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H21NO6/c1-11-10-27-17-9-18-15(7-14(11)17)12(2)16(21(26)28-18)8-19(23)22-5-3-13(4-6-22)20(24)25/h7,9-10,13H,3-6,8H2,1-2H3,(H,24,25)
• InChIKey: UXJUFTMWUBLPNE-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-4-carboxylic acid
• IUPAC Traditional name: 1-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164257631
• PubChem CID: 1761508

CALCULATED PROPERTIES

• Acid pKa: 3.8311045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31653222
• LogD (pH = 7.4): -1.2591271
• Log P: 1.9886966
• Molar Refractivity: 100.3339 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