DUP-734 free base , CAS No.135135-80-7

CAS: 135135-80-7 Cat. No.: D668034 Molecular Weight: 275.36

Synonyms

DUP-734 free base | UNII-T033730RWW | T033730RWW | DTXSID80159262 | KWRMWQDKOGFMKP-UHFFFAOYSA-N | BDBM50002218 | L004958 | Q27289493 | 1-(Cyclopropylmethyl)-4-(2'-(4'-fluorophenyl)-2'-oxoethyl)piperidine | 1-(cyclopropylmethyl)-4-(2'-(4''-fluorophenyl)-2'

Storage

Room temperature

Specifications

Synonyms

DUP-734 free base | UNII-T033730RWW | T033730RWW | DTXSID80159262 | KWRMWQDKOGFMKP-UHFFFAOYSA-N | BDBM50002218 | L004958 | Q27289493 | 1-(Cyclopropylmethyl)-4-(2'-(4'-fluorophenyl)-2'-oxoethyl)piperidine | 1-(cyclopropylmethyl)-4-(2'-(4''-fluorophenyl)-2'

Storage

Room temperature

Product Properties

• ALogP: 3.2

Names and Identifiers

• Canonical Smiles: C1CC1CN2CCC(CC2)CC(=O)C3=CC=C(C=C3)F
• IUPAC Name: 2-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(4-fluorophenyl)ethanone
• InChIKey: KWRMWQDKOGFMKP-UHFFFAOYSA-N
• INCHI: 1S/C17H22FNO/c18-16-5-3-15(4-6-16)17(20)11-13-7-9-19(10-8-13)12-14-1-2-14/h3-6,13-14H,1-2,7-12H2
• Isomeric SMILES: C1CC1CN2CCC(CC2)CC(=O)C3=CC=C(C=C3)F
• Molecular Weight: 275.36
• Reaxy-Rn: 6177894
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6177894&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Piperidines Aryl fluorides Trialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Piperidine - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

SIGMAR1 Tclin Sigma non-opioid intracellular receptor 1 (1 Activities)

Discover Target: SIGMAR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Molecular Weight: 275.360 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 275.169 Da
• Monoisotopic Mass: 275.169 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 326.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1