2-{2-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 607831
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c1(nc2c(s1)cccc2)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H19N5OS/c18-15(23)11-21-9-7-19-16(21)12-4-3-8-22(10-12)17-20-13-5-1-2-6-14(13)24-17/h1-2,5-7,9,12H,3-4,8,10-11H2,(H2,18,23)
• InChIKey: MPWGDOYIHDAOJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.691788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3216879
• LogD (pH = 7.4): 2.1330166
• Log P: 2.2306867
• Molar Refractivity: 92.8718 cm^3
• Polarizability: 36.449818 Å^3
• Polar Surface Area: 77.04 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: 0.83
• LOG S: -2.4
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4