3-(1H-imidazol-2-yl)-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]benzamide

• ChemBase ID: 553493
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(N1C(CCNC(=O)c2cc(c3ncc[nH]3)ccc2)CCCC1)C
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-26(24,25)22-12-3-2-7-16(22)8-9-21-18(23)15-6-4-5-14(13-15)17-19-10-11-20-17/h4-6,10-11,13,16H,2-3,7-9,12H2,1H3,(H,19,20)(H,21,23)
• InChIKey: JXIWFIZRTVHOLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]benzamide
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]benzamide
• Synonyms: 3-(1H-imidazol-2-yl)-N-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.622009
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3572023E-4
• LogD (pH = 7.4): 0.63601935
• Log P: 0.664533
• Molar Refractivity: 110.6584 cm^3
• Polarizability: 39.569305 Å^3
• Polar Surface Area: 95.16 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: 1.66
• LOG S: -3.36
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5