1-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase ID: 206773
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c1(c(c2c(oc1=O)cc(cc2O)C)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C19H21NO6/c1-10-7-14(21)17-11(2)13(19(25)26-15(17)8-10)9-16(22)20-5-3-12(4-6-20)18(23)24/h7-8,12,21H,3-6,9H2,1-2H3,(H,23,24)
• InChIKey: COQBQMFKNBXKID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164262683
• PubChem CID: 5796699

CALCULATED PROPERTIES

• Acid pKa: 3.828004
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.15205446
• LogD (pH = 7.4): -1.9114774
• Log P: 1.5260079
• Molar Refractivity: 93.4737 cm^3
• Polarizability: 35.7144 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds