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

• ChemBase ID: 699536
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: c12c(c(ccc1c1ccncc1)F)CC(O2)CNC(=O)C1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)C(=O)NCC1Cc2c(O1)c(ccc2F)c1ccncc1
• InChI: InChI=1S/C21H24FN3O2/c1-25-10-2-3-15(13-25)21(26)24-12-16-11-18-19(22)5-4-17(20(18)27-16)14-6-8-23-9-7-14/h4-9,15-16H,2-3,10-13H2,1H3,(H,24,26)
• InChIKey: RSXZDKIQXTXIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8131075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1882766
• LogD (pH = 7.4): 0.36859342
• Log P: 2.151881
• Molar Refractivity: 101.6626 cm^3
• Polarizability: 40.390293 Å^3
• Polar Surface Area: 54.46 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: 3.07
• LOG S: -4.0
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4