3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase ID: 501252
• Molecular Formular: C18H23ClN4O4S
• Molecular Mass: 426.91762
• Monoisotopic Mass: 426.11285392
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCc3cn(nc3)C)cc2)Cl)CC1)C
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H23ClN4O4S/c1-22-12-13(11-21-22)10-20-18(24)14-3-4-17(16(19)9-14)27-15-5-7-23(8-6-15)28(2,25)26/h3-4,9,11-12,15H,5-8,10H2,1-2H3,(H,20,24)
• InChIKey: ZNMCJKULQGSZEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• Synonyms: 3-chloro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.555379
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.39492723
• LogD (pH = 7.4): 0.39500698
• Log P: 0.39500803
• Molar Refractivity: 118.1404 cm^3
• Polarizability: 41.482613 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.02
• LOG S: -5.49
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5