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

• ChemBase ID: 204718
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N1CCC(C(=O)O)CC1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C21H25NO6/c1-2-3-4-15-11-20(24)28-18-12-16(5-6-17(15)18)27-13-19(23)22-9-7-14(8-10-22)21(25)26/h5-6,11-12,14H,2-4,7-10,13H2,1H3,(H,25,26)
• InChIKey: KKTJCTPNRSKSHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260628
• PubChem CID: 1770141

CALCULATED PROPERTIES

• Acid pKa: 3.8318937
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7788946
• LogD (pH = 7.4): -0.7971524
• Log P: 2.4502923
• Molar Refractivity: 102.1789 cm^3
• Polarizability: 39.51708 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