Common name
(3R)-3-methoxy-1-propyl-piperidine
IUPAC name
(3R)-3-methoxy-1-propyl-piperidine
SMILES
O(C)C1CN(CCC1)CCC
Common name
(3R)-3-methoxy-1-propyl-piperidine
IUPAC name
(3R)-3-methoxy-1-propyl-piperidine
SMILES
O(C)C1CN(CCC1)CCC
INCHI
InChI=1S/C9H19NO/c1-3-6-10-7-4-5-9(8-10)11-2/h9H,3-8H2,1-2H3/t9-/m1/s1
FORMULA
C9H19NO
Common name
(3R)-3-methoxy-1-propyl-piperidine
IUPAC name
(3R)-3-methoxy-1-propyl-piperidine
Molecular weight
157.253
clogP
1.574
clogS
-1.685
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
12.47
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00469 | Cisapride |
|
Gastrointestinal Agents; Anti-Ulcer Agents; Serotonin Receptor Agonists; Prokinetic Agents; Alimentary Tract and Metabolism; Drugs for Functional Gastrointestinal Disorders; Propulsives; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the symptomatic treatment of adult patients with nocturnal heartburn due to gastroesophageal reflux disease. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bae_ligand_1_2.mol2 | 4bae | 0.918919 | -5.72 | C1C[NH2+]C[C@@H](C1)OC | 8 |
| 5a82_ligand_2_7.mol2 | 5a82 | 0.918919 | -5.46 | CO[C@H]1CCC[NH2+]C1 | 8 |
| 5a83_ligand_2_12.mol2 | 5a83 | 0.918919 | -5.46 | CO[C@H]1CCC[NH2+]C1 | 8 |
| 5a81_ligand_2_7.mol2 | 5a81 | 0.918919 | -5.42 | O([C@H]1CCC[NH2+]C1)C | 8 |
| 5a85_ligand_2_7.mol2 | 5a85 | 0.918919 | -5.37 | CO[C@H]1CCC[NH2+]C1 | 8 |
| 5ceo_ligand_1_4.mol2 | 5ceo | 0.810811 | -5.38 | C1CC[NH+](CC1)C1COC1 | 10 |
| 5ceq_ligand_1_4.mol2 | 5ceq | 0.810811 | -5.38 | C1CC[NH+](CC1)C1COC1 | 10 |
| 3acw_ligand_frag_2.mol2 | 3acw | 0.756757 | -6.39 | C1C[N@H+]2CC[C@@H]1[C@@H](C2)O | 9 |
126 ,
13
