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

• ChemBase ID: 204554
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C27H29NO6/c1-2-3-7-19-16-25(30)34-23-17-21(10-11-22(19)23)33-18-24(29)28-14-12-27(13-15-28,26(31)32)20-8-5-4-6-9-20/h4-6,8-11,16-17H,2-3,7,12-15,18H2,1H3,(H,31,32)
• InChIKey: HYWCEKODDLAZFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260464
• PubChem CID: 3265853

CALCULATED PROPERTIES

• Acid pKa: 3.9235964
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.557151
• LogD (pH = 7.4): 0.9388701
• Log P: 4.1401105
• Molar Refractivity: 126.7749 cm^3
• Polarizability: 49.06826 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds