2-{2-[1-(3-methylbenzenesulfonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 546301
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(N1CCC(c2n(CC(=O)N)ccn2)CC1)c1cc(ccc1)C
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)S(=O)(=O)c1cccc(c1)C
• InChI: InChI=1S/C17H22N4O3S/c1-13-3-2-4-15(11-13)25(23,24)21-8-5-14(6-9-21)17-19-7-10-20(17)12-16(18)22/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H2,18,22)
• InChIKey: JTWVKZMDOWCVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(3-methylbenzenesulfonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(3-methylbenzenesulfonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• Synonyms: 2-(2-{1-[(3-methylphenyl)sulfonyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.172661
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06548173
• LogD (pH = 7.4): 0.6829454
• Log P: 0.70906377
• Molar Refractivity: 95.0457 cm^3
• Polarizability: 37.179398 Å^3
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -2.53
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 4