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

• ChemBase ID: 205369
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)CCC3
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C27H27NO6/c1-17-22(11-10-20-19-8-5-9-21(19)25(30)34-24(17)20)33-16-23(29)28-14-12-27(13-15-28,26(31)32)18-6-3-2-4-7-18/h2-4,6-7,10-11H,5,8-9,12-16H2,1H3,(H,31,32)
• InChIKey: SMNFJMNXGFYXOQ-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]-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetyl]-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164261279
• PubChem CID: 1772881

CALCULATED PROPERTIES

• Acid pKa: 3.9363036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1254957
• LogD (pH = 7.4): 0.5017619
• Log P: 3.6962194
• Molar Refractivity: 125.169 cm^3
• Polarizability: 48.27204 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds