N-[(2,3-difluorophenyl)methyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 339203
• Molecular Formular: C22H24F2N2O4
• Molecular Mass: 418.4337664
• Monoisotopic Mass: 418.1704137
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NCc2c(c(F)ccc2)F)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C22H24F2N2O4/c1-29-14-20(27)26-11-9-18(10-12-26)30-17-7-5-15(6-8-17)22(28)25-13-16-3-2-4-19(23)21(16)24/h2-8,18H,9-14H2,1H3,(H,25,28)
• InChIKey: ATDQEDWGIWEDEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-difluorophenyl)methyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(2,3-difluorophenyl)methyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(2,3-difluorobenzyl)-4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.900715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9793466
• LogD (pH = 7.4): 1.9793468
• Log P: 1.9793469
• Molar Refractivity: 107.7174 cm^3
• Polarizability: 40.604492 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -5.39
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6