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

• ChemBase ID: 204264
• Molecular Formular: C28H31NO6
• Molecular Mass: 477.54884
• Monoisotopic Mass: 477.21513772
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C28H31NO6/c1-3-4-8-20-17-25(31)35-26-19(2)23(12-11-22(20)26)34-18-24(30)29-15-13-28(14-16-29,27(32)33)21-9-6-5-7-10-21/h5-7,9-12,17H,3-4,8,13-16,18H2,1-2H3,(H,32,33)
• InChIKey: KMRZMOYMAAVHNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260174
• PubChem CID: 5104807

CALCULATED PROPERTIES

• Acid pKa: 3.9373438
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.08381
• LogD (pH = 7.4): 1.4596341
• Log P: 4.653532
• Molar Refractivity: 131.8161 cm^3
• Polarizability: 50.8325 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