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

• ChemBase ID: 207788
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CCC(CC2)(C(=O)O)c2ccccc2)c2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C27H27NO6/c1-17-14-21(24-19-8-5-9-20(19)25(30)34-22(24)15-17)33-16-23(29)28-12-10-27(11-13-28,26(31)32)18-6-3-2-4-7-18/h2-4,6-7,14-15H,5,8-13,16H2,1H3,(H,31,32)
• InChIKey: FEVMVJXNJGKNHI-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]-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetyl]-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164263698
• PubChem CID: 1780869

CALCULATED PROPERTIES

• Acid pKa: 3.9218001
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1115296
• LogD (pH = 7.4): 0.49402735
• Log P: 3.6962194
• Molar Refractivity: 125.169 cm^3
• Polarizability: 48.272114 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