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

• ChemBase ID: 204809
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C26H27NO6/c1-2-6-18-15-24(29)33-22-16-20(9-10-21(18)22)32-17-23(28)27-13-11-26(12-14-27,25(30)31)19-7-4-3-5-8-19/h3-5,7-10,15-16H,2,6,11-14,17H2,1H3,(H,30,31)
• InChIKey: ZVRQTZHADMPMNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260719
• PubChem CID: 1770457

CALCULATED PROPERTIES

• Acid pKa: 3.923598
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1125839
• LogD (pH = 7.4): 0.49430224
• Log P: 3.695542
• Molar Refractivity: 122.1739 cm^3
• Polarizability: 47.230713 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