IUPAC name
4-{4-[(4-chlorophenyl)(pyridin-2-yl)methoxy]piperidin-1-yl}butanoic acid
SMILES
OC(=O)CCCN1CCC(CC1)OC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
Compound class
Mast Cell Stabilizers;
Therapeutic area
For the symptomatic treatment of itchy eyes (caused by IgE-induced mast cell degranulation) due to allergic conjunctivitis.
Common name
Bepotastine
IUPAC name
4-{4-[(4-chlorophenyl)(pyridin-2-yl)methoxy]piperidin-1-yl}butanoic acid
SMILES
OC(=O)CCCN1CCC(CC1)OC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
INCHI
InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)
FORMULA
C21H25ClN2O3
Common name
Bepotastine
IUPAC name
4-{4-[(4-chlorophenyl)(pyridin-2-yl)methoxy]piperidin-1-yl}butanoic acid
Molecular weight
388.888
clogP
3.906
clogS
-4.749
HBond Acceptor
5
HBond Donor
1
Total Polar Surface Area
62.66
Number of Rings
3
Rotatable Bond
8
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00014 | pyridine |
|
c1cccnc1 | 0.0333 |
| FDBF00047 | propionic acid |
|
CCC(=O)O | 0.0395 |
| FDBF00205 | 1-chloro-4-methyl-benzene |
|
Cc1ccc(cc1)Cl | 0.0113 |
| FDBF00663 | 1-methylpiperidine |
|
CN1CCCCC1 | 0.0172 |
| FDBF00670 | piperidine |
|
N1CCCCC1 | 0.0199 |
| FDBF01118 | 1-methylpiperidin-4-ol |
|
CN1CCC(CC1)O | 0.0017 |
| FDBF01121 | 1-ethylpiperidin-4-ol |
|
CCN1CCC(CC1)O | 0.0014 |
| FDBF01725 | (4-chlorophenyl)methanol |
|
OCc1ccc(cc1)Cl | 0.0017 |
| FDBF03232 | 2-(4-piperidyloxymethyl)pyridine |
|
n1c(cccc1)COC2CCNCC2 | 0.0003 |
| FDBF03233 | 1-ethyl-4-methoxy-piperidine |
|
N1(CCC(CC1)OC)CC | 0.0003 |
20 ,
3
