2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[2-(pyridin-3-yloxy)ethyl]benzamide

• ChemBase ID: 585517
• Molecular Formular: C20H25N3O5S
• Molecular Mass: 419.4946
• Monoisotopic Mass: 419.15149192
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NCCOc3cnccc3)cccc2)CC1)C
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)S(=O)(=O)C)NCCOc1cccnc1
• InChI: InChI=1S/C20H25N3O5S/c1-29(25,26)23-12-8-16(9-13-23)28-19-7-3-2-6-18(19)20(24)22-11-14-27-17-5-4-10-21-15-17/h2-7,10,15-16H,8-9,11-14H2,1H3,(H,22,24)
• InChIKey: ZIQQTEJFAAVPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.106208
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.004275032
• LogD (pH = 7.4): 0.064043716
• Log P: 0.065007366
• Molar Refractivity: 108.2149 cm^3
• Polarizability: 42.584663 Å^3
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.25
• LOG S: -4.35
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 7