1-[2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxamide

• ChemBase ID: 206817
• Molecular Formular: C18H20N2O6
• Molecular Mass: 360.3612
• Monoisotopic Mass: 360.13213637
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2O)O)CC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N)Cc1c(=O)oc2c(c1C)ccc(c2O)O
• InChI: InChI=1S/C18H20N2O6/c1-9-11-2-3-13(21)15(23)16(11)26-18(25)12(9)8-14(22)20-6-4-10(5-7-20)17(19)24/h2-3,10,21,23H,4-8H2,1H3,(H2,19,24)
• InChIKey: ZUHWQASDLOURDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidine-4-carboxamide

Database IDs

• PubChem SID: 164262727
• PubChem CID: 5576619

CALCULATED PROPERTIES

• Acid pKa: 7.976759
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.55064166
• LogD (pH = 7.4): 0.45078838
• Log P: 0.55207855
• Molar Refractivity: 92.2356 cm^3
• Polarizability: 35.276527 Å^3
• Polar Surface Area: 130.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds