1-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetyl]piperidine-4-carboxylic acid

• ChemBase ID: 206740
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N1CCC(C(=O)O)CC1)CCC3
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C21H23NO6/c1-12-17(27-11-18(23)22-9-7-13(8-10-22)20(24)25)6-5-15-14-3-2-4-16(14)21(26)28-19(12)15/h5-6,13H,2-4,7-11H2,1H3,(H,24,25)
• InChIKey: JGOQQRJLZBEXQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetyl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164262650
• PubChem CID: 1777049

CALCULATED PROPERTIES

• Acid pKa: 3.849036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35155004
• LogD (pH = 7.4): -1.2327738
• Log P: 2.006401
• Molar Refractivity: 100.573 cm^3
• Polarizability: 38.728935 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