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

• ChemBase ID: 463747
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: n1c(c(nc(c1C)C)C)CN1CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nc(C)c(nc1C)C)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C24H28N4O2/c1-16-17(2)26-22(18(3)25-16)15-28-12-4-6-20(14-28)24(29)27-21-10-8-19(9-11-21)23-7-5-13-30-23/h5,7-11,13,20H,4,6,12,14-15H2,1-3H3,(H,27,29)
• InChIKey: SCKGYYHPZDKEIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(furan-2-yl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-3-carboxamide
• Synonyms: N-[4-(2-furyl)phenyl]-1-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33075914
• LogD (pH = 7.4): 1.9695754
• Log P: 2.3256721
• Molar Refractivity: 117.5715 cm^3
• Polarizability: 46.132496 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.03
• LOG S: -5.36
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5