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

• ChemBase ID: 787733
• Molecular Formular: C20H24ClN3O4S
• Molecular Mass: 437.94026
• Monoisotopic Mass: 437.11760494
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCc3ccncc3)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)NCCc1ccncc1
• InChI: InChI=1S/C20H24ClN3O4S/c1-29(26,27)24-12-7-17(8-13-24)28-19-3-2-16(14-18(19)21)20(25)23-11-6-15-4-9-22-10-5-15/h2-5,9-10,14,17H,6-8,11-13H2,1H3,(H,23,25)
• InChIKey: RAUIEWMLJXZYIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.687096
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.92184156
• LogD (pH = 7.4): 1.0364006
• Log P: 1.0381367
• Molar Refractivity: 111.8351 cm^3
• Polarizability: 43.802574 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.54
• LOG S: -5.54
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6