2-{2-[1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 780079
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: s1c(nnc1c1ccccc1)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C18H20N6OS/c19-15(25)12-24-11-8-20-16(24)13-6-9-23(10-7-13)18-22-21-17(26-18)14-4-2-1-3-5-14/h1-5,8,11,13H,6-7,9-10,12H2,(H2,19,25)
• InChIKey: UWBPHWNJSSNBIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.308277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.79606086
• LogD (pH = 7.4): 1.6138954
• Log P: 1.7343696
• Molar Refractivity: 112.3879 cm^3
• Polarizability: 38.365185 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -2.67
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5