N-{[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl}-2-methoxyacetamide

• ChemBase ID: 504704
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: c1(oc2c(c1)cccc2)CN1CC(CNC(=O)COC)CCC1
• Canonical SMILES: COCC(=O)NCC1CCCN(C1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C18H24N2O3/c1-22-13-18(21)19-10-14-5-4-8-20(11-14)12-16-9-15-6-2-3-7-17(15)23-16/h2-3,6-7,9,14H,4-5,8,10-13H2,1H3,(H,19,21)
• InChIKey: IOYNSIBTLSJSQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl}-2-methoxyacetamide
• IUPAC Traditional name: N-{[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl}-2-methoxyacetamide
• Synonyms: N-{[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.13351
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7383596
• LogD (pH = 7.4): -0.06461942
• Log P: 1.3518274
• Molar Refractivity: 89.3175 cm^3
• Polarizability: 35.816685 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -2.79
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6