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

• ChemBase ID: 200713
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C25H25NO6/c1-16-19-8-7-18(27)15-21(19)32-23(29)20(16)9-10-22(28)26-13-11-25(12-14-26,24(30)31)17-5-3-2-4-6-17/h2-8,15,27H,9-14H2,1H3,(H,30,31)
• InChIKey: GVKSJVUKSXJIGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256623
• PubChem CID: 5873845

CALCULATED PROPERTIES

• Acid pKa: 4.2955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.91604
• LogD (pH = 7.4): 0.029420955
• Log P: 3.1469734
• Molar Refractivity: 117.6295 cm^3
• Polarizability: 45.32404 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