2-(1H-imidazol-2-yl)-N-(1-methanesulfonylpiperidin-4-yl)benzamide

• ChemBase ID: 476750
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2c(c3ncc[nH]3)cccc2)CC1)C
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H20N4O3S/c1-24(22,23)20-10-6-12(7-11-20)19-16(21)14-5-3-2-4-13(14)15-17-8-9-18-15/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,17,18)(H,19,21)
• InChIKey: PDZSZUPFVBYKND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.355641
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8635704
• LogD (pH = 7.4): -0.31638065
• Log P: -0.29739833
• Molar Refractivity: 101.4128 cm^3
• Polarizability: 35.902203 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.07
• LOG S: -3.11
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3