1-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid

• ChemBase ID: 205103
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C22H27NO6/c1-3-4-5-16-12-20(25)29-21-14(2)18(7-6-17(16)21)28-13-19(24)23-10-8-15(9-11-23)22(26)27/h6-7,12,15H,3-5,8-11,13H2,1-2H3,(H,26,27)
• InChIKey: AQMBWBLMGXKFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261013
• PubChem CID: 1771916

CALCULATED PROPERTIES

• Acid pKa: 3.85044
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3102177
• LogD (pH = 7.4): -0.2747763
• Log P: 2.963714
• Molar Refractivity: 107.2201 cm^3
• Polarizability: 41.277637 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds