N-[4-(furan-2-yl)phenyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-3-carboxamide

• ChemBase ID: 611355
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: N1(C(=O)CCc2nccnc2)CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1cnccn1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C23H24N4O3/c28-22(10-9-20-15-24-11-12-25-20)27-13-1-3-18(16-27)23(29)26-19-7-5-17(6-8-19)21-4-2-14-30-21/h2,4-8,11-12,14-15,18H,1,3,9-10,13,16H2,(H,26,29)
• InChIKey: JUSOFZPMZOZDQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)phenyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(furan-2-yl)phenyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-3-carboxamide
• Synonyms: N-[4-(2-furyl)phenyl]-1-[3-(2-pyrazinyl)propanoyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5053308
• LogD (pH = 7.4): 1.5053351
• Log P: 1.5053355
• Molar Refractivity: 112.8769 cm^3
• Polarizability: 44.19104 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -5.05
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6