N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-2-carboxamide

• ChemBase ID: 772716
• Molecular Formular: C22H27FN4O2
• Molecular Mass: 398.4737832
• Monoisotopic Mass: 398.21180434
• SMILES: c12c(cc(c3nc(cnc3C)C)cc2F)CC(O1)CNC(=O)C1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1C(=O)NCC1Cc2c(O1)c(F)cc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C22H27FN4O2/c1-13-11-24-14(2)20(26-13)15-8-16-9-17(29-21(16)18(23)10-15)12-25-22(28)19-6-4-5-7-27(19)3/h8,10-11,17,19H,4-7,9,12H2,1-3H3,(H,25,28)
• InChIKey: SGVSYOXJNKMLAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-2-carboxamide
• IUPAC Traditional name: N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-2-carboxamide
• Synonyms: N-{[5-(3,6-dimethyl-2-pyrazinyl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.379783
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.16255935
• LogD (pH = 7.4): 1.5007803
• Log P: 1.894087
• Molar Refractivity: 108.0607 cm^3
• Polarizability: 43.032993 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.47
• LOG S: -4.37
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4