N-[4-(furan-2-yl)phenyl]-1-(2-methyl-1-benzofuran-5-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 334864
• Molecular Formular: C26H24N2O4
• Molecular Mass: 428.47976
• Monoisotopic Mass: 428.17360726
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccc2c(c1)cc(o2)C)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C26H24N2O4/c1-17-14-21-15-19(8-11-24(21)32-17)26(30)28-12-2-4-20(16-28)25(29)27-22-9-6-18(7-10-22)23-5-3-13-31-23/h3,5-11,13-15,20H,2,4,12,16H2,1H3,(H,27,29)
• InChIKey: ICLOOEVLGWIMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)phenyl]-1-(2-methyl-1-benzofuran-5-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(furan-2-yl)phenyl]-1-(2-methyl-1-benzofuran-5-carbonyl)piperidine-3-carboxamide
• Synonyms: N-[4-(2-furyl)phenyl]-1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.000715
• LogD (pH = 7.4): 4.000715
• Log P: 4.000715
• Molar Refractivity: 122.9529 cm^3
• Polarizability: 48.23621 Å^3
• Polar Surface Area: 75.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.97
• LOG S: -7.01
• Polar Surface Area: 75.69 Å^2
• Rotatable Bonds: 4