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

• ChemBase ID: 205784
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N1CCC(C(=O)O)CC1)cccc3
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C22H21NO6/c1-13-18(28-12-19(24)23-10-8-14(9-11-23)21(25)26)7-6-16-15-4-2-3-5-17(15)22(27)29-20(13)16/h2-7,14H,8-12H2,1H3,(H,25,26)
• InChIKey: KEEVAKDTDRFWQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261694
• PubChem CID: 1774886

CALCULATED PROPERTIES

• Acid pKa: 3.8423502
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8112771
• LogD (pH = 7.4): -0.76983935
• Log P: 2.4725811
• Molar Refractivity: 104.5256 cm^3
• Polarizability: 41.28511 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