1-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 199638
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C26H27NO6/c1-17-20-9-8-19(32-2)16-22(20)33-24(29)21(17)10-11-23(28)27-14-12-26(13-15-27,25(30)31)18-6-4-3-5-7-18/h3-9,16H,10-15H2,1-2H3,(H,30,31)
• InChIKey: JYORQODPHAROCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164255548
• PubChem CID: 1804202

CALCULATED PROPERTIES

• Acid pKa: 4.295644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.064214
• LogD (pH = 7.4): 0.3266834
• Log P: 3.2928674
• Molar Refractivity: 122.1118 cm^3
• Polarizability: 47.23115 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds