Common name
2-[(1-methyl-4-piperidyl)oxymethyl]pyridine
IUPAC name
2-[(1-methyl-4-piperidyl)oxymethyl]pyridine
SMILES
n1c(cccc1)COC2CCN(CC2)C
Common name
2-[(1-methyl-4-piperidyl)oxymethyl]pyridine
IUPAC name
2-[(1-methyl-4-piperidyl)oxymethyl]pyridine
SMILES
n1c(cccc1)COC2CCN(CC2)C
INCHI
InChI=1S/C12H18N2O/c1-14-8-5-12(6-9-14)15-10-11-4-2-3-7-13-11/h2-4,7,12H,5-6,8-10H2,1H3
FORMULA
C12H18N2O
Common name
2-[(1-methyl-4-piperidyl)oxymethyl]pyridine
IUPAC name
2-[(1-methyl-4-piperidyl)oxymethyl]pyridine
Molecular weight
206.284
clogP
1.938
clogS
-2.452
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
25.36
Number of Rings
2
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01342 | Bepotastine |
|
Mast Cell Stabilizers; | For the symptomatic treatment of itchy eyes (caused by IgE-induced mast cell degranulation) due to allergic conjunctivitis. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2cvd_ligand_4_5.mol2 | 2cvd | 0.631579 | -7.45 | [C@@H]1(CC[N@H+](CC1)C)OCc1ccccc1 | 15 |
| 2cvd_ligand_4_35.mol2 | 2cvd | 0.631579 | -7.19 | c1(ccccc1)CO[C@H]1CC[N@H+](CC1)C | 15 |
| 2cvd_ligand_3_1.mol2 | 2cvd | 0.618421 | -7.36 | C1(CC[NH2+]CC1)OCc1ccccc1 | 14 |
| 2cvd_ligand_3_21.mol2 | 2cvd | 0.618421 | -7.10 | C1(CC[NH2+]CC1)OCc1ccccc1 | 14 |
| 1q6t_ligand_2_82.mol2 | 1q6t | 0.555556 | -6.04 | C(c1ccc2ccccc2n1)OC | 13 |
| 4og5_ligand_3_32.mol2 | 4og5 | 0.545455 | -6.50 | CC[N@@H+]1CC[C@H](CC1)[C@@H](c1ncccc1)O | 16 |
| 4og7_ligand_3_53.mol2 | 4og7 | 0.545455 | -6.44 | C(C)[N@@H+]1CC[C@H](CC1)[C@H](O)c1ncccc1 | 16 |
| 4og5_ligand_2_19.mol2 | 4og5 | 0.545455 | -6.35 | c1(ncccc1)[C@H]([C@@H]1CC[N@H+](CC1)C)O | 15 |
| 4og7_ligand_2_26.mol2 | 4og7 | 0.545455 | -6.29 | C[N@@H+]1CC[C@H](CC1)[C@H](O)c1ncccc1 | 15 |
| 4og5_ligand_1_6.mol2 | 4og5 | 0.545455 | -6.24 | c1(ncccc1)[C@H](C1CC[NH2+]CC1)O | 14 |
100 ,
11
