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  • ZINC03344746,T5318531, 1-[4-(1H-benzimidazol-2-ylsulfanyl)butanoyl]pip
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    ZINC03344746
    T5318531

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight317.40596 [g/mol]
    Molecular FormulaC16H19N3O2S
    XLogP1.3
    H-Bond Donor1
    H-Bond Acceptor4
    Rotatable Bond Count5
    Tautomer Count2
    Exact Mass317.119798
    MonoIsotopic Mass317.119798
    Topological Polar Surface Area66.1
    Heavy Atom Count22
    Formal Charge0
    Complexity408
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: 1-[4-(1H-benzimidazol-2-ylsulfanyl)butanoyl]piperidin-4-one
    Canonical SMILES: C1CN(CCC1=O)C(=O)CCCSC2=NC3=CC=CC=C3N2
    InChI: InChI=1/C16H19N3O2S/c20-12-7-9-19(10-8-12)15(21)6-3-11-22-16-17-13-4-1-
    2-5-14(13)18-16/h1-2,4-5H,3,6-11H2,(H,17,18)/f/h17H

    ChemDrug版权识别码:8177715241826537
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