2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(4-methylpyridin-2-yl)methyl]benzamide

• ChemBase ID: 830105
• Molecular Formular: C20H25N3O4S
• Molecular Mass: 403.4952
• Monoisotopic Mass: 403.1565773
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NCc3nccc(c3)C)cccc2)CC1)C
• Canonical SMILES: Cc1ccnc(c1)CNC(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C20H25N3O4S/c1-15-7-10-21-16(13-15)14-22-20(24)18-5-3-4-6-19(18)27-17-8-11-23(12-9-17)28(2,25)26/h3-7,10,13,17H,8-9,11-12,14H2,1-2H3,(H,22,24)
• InChIKey: MFSRBUIMHFLCQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.980052
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6466779
• LogD (pH = 7.4): 0.73899883
• Log P: 0.74032414
• Molar Refractivity: 106.7943 cm^3
• Polarizability: 41.79828 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -2.22
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5