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

• ChemBase ID: 422077
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: c1(sc(nn1)c1ccccc1)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C18H20N6OS/c19-15(25)12-23-10-8-20-16(23)14-7-4-9-24(11-14)18-22-21-17(26-18)13-5-2-1-3-6-13/h1-3,5-6,8,10,14H,4,7,9,11-12H2,(H2,19,25)
• InChIKey: UTBHOSVVLDHNKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.350999
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.98173785
• LogD (pH = 7.4): 1.7926143
• Log P: 1.8902771
• Molar Refractivity: 112.2339 cm^3
• Polarizability: 38.36482 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: 0.97
• LOG S: -2.71
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5