1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 421822
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: n1c(scc1CC(=O)N1CCC(c2ncc[nH]2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4OS/c24-17(23-10-6-14(7-11-23)18-20-8-9-21-18)12-16-13-25-19(22-16)15-4-2-1-3-5-15/h1-5,8-9,13-14H,6-7,10-12H2,(H,20,21)
• InChIKey: ZKDWZLIKXZHMPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
• Synonyms: 4-(1H-imidazol-2-yl)-1-[(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8267089
• LogD (pH = 7.4): 2.549865
• Log P: 2.5951138
• Molar Refractivity: 108.1109 cm^3
• Polarizability: 38.15326 Å^3
• Polar Surface Area: 61.88 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: 2.36
• LOG S: -3.79
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4