1-{2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 207531
• Molecular Formular: C28H31NO6
• Molecular Mass: 477.54884
• Monoisotopic Mass: 477.21513772
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1)cc(c2)C
• InChI: InChI=1S/C28H31NO6/c1-3-4-8-20-17-25(31)35-23-16-19(2)15-22(26(20)23)34-18-24(30)29-13-11-28(12-14-29,27(32)33)21-9-6-5-7-10-21/h5-7,9-10,15-17H,3-4,8,11-14,18H2,1-2H3,(H,32,33)
• InChIKey: YSYIHPDPLHTIRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[(4-butyl-7-methyl-2-oxochromen-5-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164263441
• PubChem CID: 3692984

CALCULATED PROPERTIES

• Acid pKa: 3.9229748
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0699737
• LogD (pH = 7.4): 1.451962
• Log P: 4.653532
• Molar Refractivity: 131.8161 cm^3
• Polarizability: 50.832565 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