EcoDrugPlus


Synonyms	1087-A.N. JB-305 Piperidolate
Status
Molecule Category	UNKNOWN
ATC	A03AA30
UNII	RJO31255V9
EPA CompTox	DTXSID7048164

Synonyms

1087-A.N.

JB-305

Piperidolate

Status

Molecule Category

UNKNOWN

ATC

A03AA30

UNII

RJO31255V9

EPA CompTox

DTXSID7048164


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	KTHVBAZBLKXIHZ-UHFFFAOYSA-N
Smiles	CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1
InChI	InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3

InChI Key

KTHVBAZBLKXIHZ-UHFFFAOYSA-N

Smiles

CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1

InChI

InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3

Property Name	Value
Molecular Formula	C21H25NO2
Molecular Weight	323.44
AlogP	3.85
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	29.54
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H25NO2

Molecular Weight

323.44

AlogP

3.85

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

5.0

Polar Surface Area

29.54

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

24.0

Resources	Reference
ChEBI	91986
ChEMBL	CHEMBL1623992
DrugBank	DB13351
DrugCentral	2190
FDA SRS	RJO31255V9
PubChem	4839
SureChEMBL	SCHEMBL249131

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

PubChem

SureChEMBL


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PIPERIDOLATE

Structure

Physicochemical Descriptors

Cross References