4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[2-(pyridin-3-yloxy)ethyl]benzamide

• ChemBase ID: 678367
• Molecular Formular: C22H27N3O5
• Molecular Mass: 413.46688
• Monoisotopic Mass: 413.19507098
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NCCOc2cnccc2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCOc1cccnc1
• InChI: InChI=1S/C22H27N3O5/c1-28-16-21(26)25-12-8-19(9-13-25)30-18-6-4-17(5-7-18)22(27)24-11-14-29-20-3-2-10-23-15-20/h2-7,10,15,19H,8-9,11-14,16H2,1H3,(H,24,27)
• InChIKey: JDLVGKPEMMUKNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[2-(pyridin-3-yloxy)ethyl]benzamide
• IUPAC Traditional name: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[2-(pyridin-3-yloxy)ethyl]benzamide
• Synonyms: 4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-[2-(3-pyridinyloxy)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.032237
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.32656446
• LogD (pH = 7.4): 0.39488342
• Log P: 0.39584702
• Molar Refractivity: 111.0673 cm^3
• Polarizability: 42.834904 Å^3
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.04
• LOG S: -3.41
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 8