1-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 206546
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)COc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C25H25NO6/c1-16-14-22(28)32-23-17(2)20(9-8-19(16)23)31-15-21(27)26-12-10-25(11-13-26,24(29)30)18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3,(H,29,30)
• InChIKey: YGZWIBIXFYRNQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[(4,8-dimethyl-2-oxochromen-7-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164262456
• PubChem CID: 1775915

CALCULATED PROPERTIES

• Acid pKa: 3.937842
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7505835
• LogD (pH = 7.4): 0.12619618
• Log P: 3.3198261
• Molar Refractivity: 118.0131 cm^3
• Polarizability: 45.32065 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