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    CAS 58258-01-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 58258-01-8, 4-(benzhydryloxy)piperidine, 4-benzhydryloxypiperidine, 4-benzhydryloxy-piperidine, Desalkylebastine, Desalkyl ebastine
    Molecular Formula
    C18H21NO
    Molecular Weight
    267.4  g/mol
    InChI Key
    OQAOREVBRZVXDS-UHFFFAOYSA-N
    FDA UNII
    Z2QV6QD5VV
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-benzhydryloxypiperidine
    2.1.2 InChI
    InChI=1S/C18H21NO/c1-3-7-15(8-4-1)18(16-9-5-2-6-10-16)20-17-11-13-19-14-12-17/h1-10,17-19H,11-14H2
    2.1.3 InChI Key
    OQAOREVBRZVXDS-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CNCCC1OC(C2=CC=CC=C2)C3=CC=CC=C3
    2.2 Other Identifiers
    2.2.1 UNII
    Z2QV6QD5VV
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 58258-01-8

    2. 4-(benzhydryloxy)piperidine

    3. 4-benzhydryloxypiperidine

    4. 4-benzhydryloxy-piperidine

    5. Desalkylebastine

    6. Desalkyl Ebastine

    7. Piperidine, 4-(diphenylmethoxy)-

    8. Z2qv6qd5vv

    9. 4-(4-benzhydryloxy)piperidine

    10. 4-(diphenylmethoxy)-piperidine

    11. Desalkyl Ebastine-[d5]

    12. Unii-z2qv6qd5vv

    13. 4-diphenylmethoxypiperidine

    14. 4-diphenylmethoxy-piperidine

    15. Schembl1802062

    16. Dtxsid00388512

    17. Mfcd06659472

    18. Zinc22056059

    19. Akos015910915

    20. Sb37794

    21. Db-053175

    22. Cs-0342012

    23. Ft-0640517

    24. C16027

    25. A831806

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 267.4 g/mol
    Molecular Formula C18H21NO
    XLogP33.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count4
    Exact Mass267.162314293 g/mol
    Monoisotopic Mass267.162314293 g/mol
    Topological Polar Surface Area21.3 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity245
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    4-(4-tert-butylphenyl)-4-oxobutanal is a known human metabolite of ebastine.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560