3-(2-methanesulfonylacetamido)-4-(2-methylpiperidin-1-yl)benzamide

• ChemBase ID: 727170
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: N1(c2c(NC(=O)CS(=O)(=O)C)cc(C(=O)N)cc2)C(C)CCCC1
• Canonical SMILES: O=C(CS(=O)(=O)C)Nc1cc(ccc1N1CCCCC1C)C(=O)N
• InChI: InChI=1S/C16H23N3O4S/c1-11-5-3-4-8-19(11)14-7-6-12(16(17)21)9-13(14)18-15(20)10-24(2,22)23/h6-7,9,11H,3-5,8,10H2,1-2H3,(H2,17,21)(H,18,20)
• InChIKey: OGLTXDSTGTYFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methanesulfonylacetamido)-4-(2-methylpiperidin-1-yl)benzamide
• IUPAC Traditional name: 3-(2-methanesulfonylacetamido)-4-(2-methylpiperidin-1-yl)benzamide
• Synonyms: 4-(2-methylpiperidin-1-yl)-3-{[(methylsulfonyl)acetyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.152449
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.29241177
• LogD (pH = 7.4): 0.2858918
• Log P: 0.2935064
• Molar Refractivity: 94.7137 cm^3
• Polarizability: 35.58307 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.67
• LOG S: -3.4
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 5