N-[2-(1H-imidazol-1-yl)ethyl]-2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide

• ChemBase ID: 817860
• Molecular Formular: C18H24N4O4S
• Molecular Mass: 392.47256
• Monoisotopic Mass: 392.15182627
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NCCn3cncc3)cccc2)CC1)C
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)S(=O)(=O)C)NCCn1cncc1
• InChI: InChI=1S/C18H24N4O4S/c1-27(24,25)22-10-6-15(7-11-22)26-17-5-3-2-4-16(17)18(23)20-9-13-21-12-8-19-14-21/h2-5,8,12,14-15H,6-7,9-11,13H2,1H3,(H,20,23)
• InChIKey: LQULZPSCYDLASY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)ethyl]-2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)ethyl]-2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• Synonyms: N-[2-(1H-imidazol-1-yl)ethyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.116361
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9861656
• LogD (pH = 7.4): -0.5218292
• Log P: -0.4544429
• Molar Refractivity: 101.7601 cm^3
• Polarizability: 39.625908 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.44
• LOG S: -2.44
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6