1-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetyl]piperidine-4-carboxylic acid

• ChemBase ID: 206801
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)N1CCC(C(=O)O)CC1)C
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C21H23NO6/c1-12-9-16(19-14-3-2-4-15(14)21(26)28-17(19)10-12)27-11-18(23)22-7-5-13(6-8-22)20(24)25/h9-10,13H,2-8,11H2,1H3,(H,24,25)
• InChIKey: JYYHHWORDMMSHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetyl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164262711
• PubChem CID: 1777240

CALCULATED PROPERTIES

• Acid pKa: 3.8294713
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33266473
• LogD (pH = 7.4): -1.2421987
• Log P: 2.006401
• Molar Refractivity: 100.573 cm^3
• Polarizability: 38.729008 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds