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  • Oprea1_516014,,, :Molecular Weight329.8239 [g/mol]Molecular FormulaC
  • 发布时间:2004-10-25 来源:本站整理
  • [Synonyms]
    Oprea1_516014


    Properties Computed from Structure:Molecular Weight329.8239 [g/mol]Molecular FormulaC18H20ClN3OXLogP3.2H-Bond Donor1H-Bond Acceptor3Rotatable Bond Count4Tautomer Count2Exact Mass329.12949MonoIsotopic Mass329.12949Topological Polar Surface Area35.6Heavy Atom Count23Formal Charge0Complexity379Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

    Descriptors Computed from Structure:IUPAC Name: N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]benzamide
    Canonical SMILES: C1CN(CCN1CC2=CC=CC=C2Cl)NC(=O)C3=CC=CC=C3
    InChI: InChI=1/C18H20ClN3O/c19-17-9-5-4-8-16(17)14-21-10-12-22(13-11-21)20-18
    (23)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,23)/f/h20H


    Compound Info:CID: 2321949  Create Date: 2005-07-15

    Similar Compounds: 52 Links


    Substance Info:Substances:
        All: 6 Links
        Same structure: 3 Links
        Mixture: 3 Links

    Category: [for same structure substances]Biological Properties: 1 Link
       ChemBank ( 1 )
    SID: 47625475 - External ID: Oprea1_516014

    Substance Vendors: 1 Link
       ChemSpider ( 1 )
    SID: 30004452 - External ID: 1735035

    Theoretical Properties: 1 Link
       ChemDB ( 1 )
    SID: 6863209 - External ID: 6547882

    ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2321949Molecular Weight329.8239 [g/mol]Molecular FormulaC18H20ClN3OXLogP3.2H-Bond Donor1H-Bond Acceptor3  Links
    Chemical Structure Search

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    [Structure]
    Oprea1_516014,,,   :Molecular Weight329.8239 [g/mol]Molecular FormulaC

    [ Properties Computed from Structure]
    Molecular Weight329.8239 [g/mol]
    Molecular FormulaC18H20ClN3O
    XLogP3.2
    H-Bond Donor1
    H-Bond Acceptor3
    Rotatable Bond Count4
    Tautomer Count2
    Exact Mass329.12949
    MonoIsotopic Mass329.12949
    Topological Polar Surface Area35.6
    Heavy Atom Count23
    Formal Charge0
    Complexity379
    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: N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]benzamide
    Canonical SMILES: C1CN(CCN1CC2=CC=CC=C2Cl)NC(=O)C3=CC=CC=C3
    InChI: InChI=1/C18H20ClN3O/c19-17-9-5-4-8-16(17)14-21-10-12-22(13-11-21)20-18
    (23)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,23)/f/h20H

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