N-[1-(4-fluorophenyl)ethyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 693667
• Molecular Formular: C23H27FN2O4
• Molecular Mass: 414.4698832
• Monoisotopic Mass: 414.19548557
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NC(c2ccc(cc2)F)C)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NC(c1ccc(cc1)F)C
• InChI: InChI=1S/C23H27FN2O4/c1-16(17-3-7-19(24)8-4-17)25-23(28)18-5-9-20(10-6-18)30-21-11-13-26(14-12-21)22(27)15-29-2/h3-10,16,21H,11-15H2,1-2H3,(H,25,28)
• InChIKey: MDEKDTSVRVACPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-fluorophenyl)ethyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[1-(4-fluorophenyl)ethyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[1-(4-fluorophenyl)ethyl]-4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.13962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2532198
• LogD (pH = 7.4): 2.2532198
• Log P: 2.2532198
• Molar Refractivity: 111.9198 cm^3
• Polarizability: 42.705173 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: 2.46
• LOG S: -4.7
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6