1-(furan-2-yl)-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethane-1,2-dione

• ChemBase ID: 837168
• Molecular Formular: C17H16N2O4
• Molecular Mass: 312.31994
• Monoisotopic Mass: 312.111007
• SMILES: C(=O)(C(=O)N1CC(C(=O)c2ncccc2)CCC1)c1occc1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C17H16N2O4/c20-15(13-6-1-2-8-18-13)12-5-3-9-19(11-12)17(22)16(21)14-7-4-10-23-14/h1-2,4,6-8,10,12H,3,5,9,11H2
• InChIKey: XKPYCOGNKCCCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethane-1,2-dione
• IUPAC Traditional name: 1-(furan-2-yl)-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethane-1,2-dione
• Synonyms: 1-(2-furyl)-2-oxo-2-[3-(pyridin-2-ylcarbonyl)piperidin-1-yl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.277419
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3419799
• LogD (pH = 7.4): 1.3425711
• Log P: 1.3425786
• Molar Refractivity: 81.7783 cm^3
• Polarizability: 31.265966 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.29
• LOG S: -3.04
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4