1-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)piperidine-3-carboxylic acid

• ChemBase ID: 218269
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)N1C[C@H](C(=O)O)CCC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CCC[C@H](C1)C(=O)O
• InChI: InChI=1S/C22H25NO6/c1-13(2)12-28-16-6-7-17-14(3)18(22(27)29-19(17)9-16)10-20(24)23-8-4-5-15(11-23)21(25)26/h6-7,9,15H,1,4-5,8,10-12H2,2-3H3,(H,25,26)
• InChIKey: XIEHHNNKAYCHFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetyl)piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 164274179
• PubChem CID: 16408243

CALCULATED PROPERTIES

• Acid pKa: 3.8786242
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.66269004
• LogD (pH = 7.4): -0.9355066
• Log P: 2.288999
• Molar Refractivity: 106.2055 cm^3
• Polarizability: 41.10375 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds