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

• ChemBase ID: 217892
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H23NO6/c1-12-11-28-18-9-19-17(8-16(12)18)13(2)15(22(27)29-19)5-6-20(24)23-7-3-4-14(10-23)21(25)26/h8-9,11,14H,3-7,10H2,1-2H3,(H,25,26)
• InChIKey: STVITWUSWOLPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273802
• PubChem CID: 16407881

CALCULATED PROPERTIES

• Acid pKa: 3.8991923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.982624
• LogD (pH = 7.4): -0.6248748
• Log P: 2.5891726
• Molar Refractivity: 104.7809 cm^3
• Polarizability: 41.267246 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds