N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-2-carboxamide

• ChemBase ID: 600846
• Molecular Formular: C22H27FN4O2
• Molecular Mass: 398.4737832
• Monoisotopic Mass: 398.21180434
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)C1N(C)CCCC1)F
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c2c1OC(C2)CNC(=O)C1CCCCN1C)F)C
• InChI: InChI=1S/C22H27FN4O2/c1-13-11-24-14(2)20(26-13)16-7-8-18(23)17-10-15(29-21(16)17)12-25-22(28)19-6-4-5-9-27(19)3/h7-8,11,15,19H,4-6,9-10,12H2,1-3H3,(H,25,28)
• InChIKey: ASWPVLVKKWZZPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-2-carboxamide
• IUPAC Traditional name: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-2-carboxamide
• Synonyms: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.550242
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.16254748
• LogD (pH = 7.4): 1.5007821
• Log P: 1.894087
• Molar Refractivity: 108.0607 cm^3
• Polarizability: 43.036358 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: -3.95
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4