General Information of the Compound
Compound ID
CP0396912
Compound Name
piperidin-4-ylmethyl N-[2-(2-chlorophenyl)-4-fluorophenyl]carbamate
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Structure
Formula
C19H20ClFN2O2
Molecular Weight
362.832
Canonical SMILES
Fc1ccc(NC(=O)OCC2CCNCC2)c(c1)-c1ccccc1Cl
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InChI
InChI=1S/C19H20ClFN2O2/c20-17-4-2-1-3-15(17)16-11-14(21)5-6-18(16)23-19(24)25-12-13-7-9-22-10-8-13/h1-6,11,13,22H,7-10,12H2,(H,23,24)
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InChIKey
SWCMGAVLLBRPAS-UHFFFAOYSA-N
Physicochemical Property
logP
4.6942
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
50.36
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 138710717
ChEMBL ID
CHEMBL4646717
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: PT01310, Muscarinic acetylcholine receptor M1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
Ki = 53 nM
   TI
   LI
   LO
   TS
Protein ID: PT01198, Muscarinic acetylcholine receptor M2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
Ki = 980 nM
   TI
   LI
   LO
   TS
Protein ID: PT01266, Muscarinic acetylcholine receptor M3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
Ki = 30 nM
   TI
   LI
   LO
   TS