1-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 198539
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C26H27NO6/c1-16-19-8-10-21(28)17(2)23(19)33-24(30)20(16)9-11-22(29)27-14-12-26(13-15-27,25(31)32)18-6-4-3-5-7-18/h3-8,10,28H,9,11-15H2,1-2H3,(H,31,32)
• InChIKey: VXXBLFBJVYFOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164254449
• PubChem CID: 6105765

CALCULATED PROPERTIES

• Acid pKa: 4.2955923
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.430923
• LogD (pH = 7.4): 0.6336376
• Log P: 3.6603947
• Molar Refractivity: 122.6707 cm^3
• Polarizability: 47.08719 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds