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

• ChemBase ID: 770959
• Molecular Formular: C16H19ClN4O3S
• Molecular Mass: 382.86506
• Monoisotopic Mass: 382.08663917
• SMILES: S(=O)(=O)(N1CCC(c2n(CC(=O)N)ccn2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)S(=O)(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C16H19ClN4O3S/c17-13-2-1-3-14(10-13)25(23,24)21-7-4-12(5-8-21)16-19-6-9-20(16)11-15(18)22/h1-3,6,9-10,12H,4-5,7-8,11H2,(H2,18,22)
• InChIKey: NQWWNFNYCDMBMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.158145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15610501
• LogD (pH = 7.4): 0.77356863
• Log P: 0.799687
• Molar Refractivity: 94.8093 cm^3
• Polarizability: 37.34159 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: 1.31
• LOG S: -3.11
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 4