Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Clase	Piperidines
Subclass	Benzylpiperidines
Intermediate Tree Nodes	Not available
Direct Parent	N-benzylpiperidines
Alternative Parents	Indanones Phenylmethylamines Benzylamines Aryl alkyl ketones Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	N-benzylpiperidine - Indanone - Indane - Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Aryl ketone - Aryl alkyl ketone - Aralkylamine - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Ketone - Ether - Azacycle - Organic oxide - Hydrochloride - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Descripción	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
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

Estructura 3D

Objetivos asociados (humanos)

ACHE Tclin Acetylcholinesterase (1 Activities)

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

ACHE Tclin Acetylcholinesterase (18204 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Propiedades químicas y físicas

Peso molecular	434.000 g/mol
XLogP3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	433.202 Da
Monoisotopic Mass	433.202 Da
Topological Polar Surface Area	39.800 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	510.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	3

Referencias

1. Hanzhi Zhang, Chunli Lou, Jing Li, Jingwu Kang. (2020) A gold foil covered fused silica capillary tip as a sheathless interface for coupling capillary electrophoresis-mass spectrometry. JOURNAL OF CHROMATOGRAPHY A, [PMID:32540065] [10.1016/j.chroma.2020.461215]

Calculadoras de soluciones

Determine the necessary mass, volume, or concentration for preparing a solution.

Determine the dilution needed to prepare a stock solution.

Reseñas

Sonrisas canónicas	COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC.O.Cl
IUPAC Name	2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrate;hydrochloride
InChIKey	HLJIZAKUNCTCQX-UHFFFAOYSA-N
INCHI	1S/C24H29NO3.ClH.H2O/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H;1H2
Isómeros SMILES	COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC.O.Cl
Peso molecular	434
Reaxy-Rn	14750783
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14750783&ln=

Specifications

Documentation