2-{2-[1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 861284
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c1(C(=O)N2CC(c3n(CC(=O)N)ccn3)CCC2)sc2c(c1)cccc2
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C19H20N4O2S/c20-17(24)12-22-9-7-21-18(22)14-5-3-8-23(11-14)19(25)16-10-13-4-1-2-6-15(13)26-16/h1-2,4,6-7,9-10,14H,3,5,8,11-12H2,(H2,20,24)
• InChIKey: KOXHOBXRAYATAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(1-benzothien-2-ylcarbonyl)-3-piperidinyl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.299367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.975143
• LogD (pH = 7.4): 1.5799972
• Log P: 1.6046236
• Molar Refractivity: 99.8952 cm^3
• Polarizability: 39.124485 Å^3
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.4
• LOG S: -3.08
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 4