EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4067511

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4067511


InChI Key	FQCIVXJPSZVUCI-UHFFFAOYSA-N
Smiles	Oc1c(ccc2c1cccc2)C(=O)N1CCCCC1
InChI	InChI=1S/C16H17NO2/c18-15-13-7-3-2-6-12(13)8-9-14(15)16(19)17-10-4-1-5-11-17/h2-3,6-9,18H,1,4-5,10-11H2

InChI Key

FQCIVXJPSZVUCI-UHFFFAOYSA-N

Smiles

Oc1c(ccc2c1cccc2)C(=O)N1CCCCC1

InChI

InChI=1S/C16H17NO2/c18-15-13-7-3-2-6-12(13)8-9-14(15)16(19)17-10-4-1-5-11-17/h2-3,6-9,18H,1,4-5,10-11H2

Property Name	Value
Molecular Formula	C16H17N1O2
Molecular Weight	255.13
AlogP	3.17
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	40.54
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H17N1O2

Molecular Weight

255.13

AlogP

3.17

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

40.54

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	29777-42-2
NORMAN SUSDAT
PubChem	98661
ChemSpider	89102.0

Resources

Reference

CAS NUMBER

29777-42-2

NORMAN SUSDAT

PubChem

98661

ChemSpider

89102.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PIPERIDINE, 1-[(1-HYDROXY-2-NAPHTHALENYL)CARBONYL]-

Structure

Physicochemical Descriptors

Cross References