Bmy 25368 , CAS No.86134-80-7

CAS: 86134-80-7 Cat. No.: B1306782 Formule: C₁₉H₂₅N₃O₃ Poids moléculaire: 343.4

Storage

Room temperature

Shipped In

Normal

Specifications

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Type d'action

ANTAGONIST

Noms et identifiants

Sourires canoniques

C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC3=C(C(=O)C3=O)N

IUPAC Name

3-amino-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione

InChIKey

KSBYXRUNSLGUNE-UHFFFAOYSA-N

INCHI

1S/C19H25N3O3/c20-16-17(19(24)18(16)23)21-8-5-11-25-15-7-4-6-14(12-15)13-22-9-2-1-3-10-22/h4,6-7,12,21H,1-3,5,8-11,13,20H2

Poids moléculaire

343.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Phenylmethylamines Phenoxy compounds Phenol ethers Benzylamines Secondary alkylarylamines Aralkylamines Alkyl aryl ethers Vinylogous amides Trialkylamines Cyclic ketones Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Benzylamine - Phenoxy compound - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Cyclic ketone - Tertiary aliphatic amine - Tertiary amine - Secondary amine - Azacycle - Ether - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Primary amine - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 343.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 343.19 Da
• Monoisotopic Mass: 343.19 Da
• Topological Polar Surface Area: 84.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 526.000
• 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