General Information of the Compound
Compound ID
CP0056575
Compound Name
1-(3-(4-(piperidin-1-ylmethyl)phenoxy)propyl)piperidine
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Synonyms
1-(3-(4-((Piperidin-1-yl)methyl)phenoxy)propyl)piperidine
1-(3-(4-(piperidin-1-ylmethyl)phenoxy)propyl)piperidine
1-(3-{4-[(piperidin-1-yl)methyl]phenoxy}propyl)piperidine
1-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]piperidine
1-[4-(3-piperidinopropoxy)benzyl]piperidine
398473-34-2
4I9OVB1G7D
AC1MCCJO
CHEMBL129542
JNJ 5207852
JNJ 5207852 dihydrochloride
JNJ-5207852
Piperidine, 1-(3-(4-(1-piperidinylmethyl)phenoxy)propyl)-
Piperidine, 1-[3-[4-(1-piperidinylmethyl)phenoxy]propyl]-
UNII-4I9OVB1G7D
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Structure
Formula
C20H32N2O
Molecular Weight
316.489
Canonical SMILES
C(COc1ccc(CN2CCCCC2)cc1)CN1CCCCC1
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InChI
InChI=1S/C20H32N2O/c1-3-12-21(13-4-1)16-7-17-23-20-10-8-19(9-11-20)18-22-14-5-2-6-15-22/h8-11H,1-7,12-18H2
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InChIKey
PTKHFRNHJULJKT-UHFFFAOYSA-N
Physicochemical Property
logP
3.9273
Rotatable Bonds
7
Heavy Atom Count
23
Polar Areas
15.71
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
23

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 2766326
SID: 14821295
ChEMBL ID
CHEMBL129542
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01194, Histamine H3 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000074 SK-N-MC
 Cell Line Info 
Homo sapiens (Human)  6
1
Kd = 0.1445 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Kd = 0.8318 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 0.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
Ki = 0.5754 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
5
Ki = 0.6 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
6
Ki = 0.97 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  4
1
Ki = 0.06026 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 0.2089 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 0.58 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
Ki = 0.631 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000053 COS-7
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  1
1
Ki = 0.57 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000049 C6
 Cell Line Info 
Rattus norvegicus (Rat)  1
1
Ki = 0.63 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000025 HEK-293T
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 0.631 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.53 nM
2 Kd = 0.1445 nM
3 Ki = 0.2754 nM
4 Ki = 0.5754 nM
5 Ki = 0.6 nM
6 Ki = 0.97 nM
7 Ki = 1 nM
8 Ki = 9.24 nM
Protein ID: PT01173, Histamine H3 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000074 SK-N-MC
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 0.4571 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1.259 nM
Clinical Information about the Compound
Drug 1 ( JNJ-5207852 )
Drug Name JNJ-5207852
Company Johnson & Johnson
Indication
Narcolepsy
Investigative
Target(s)
Histamine H3 receptor (H3R)
 Target Info 
Antagonist