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Pitolisant
CAS: 362665-56-3 | C17H26ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
362665-56-3
Molecular Formula:
C17H26ClNO
Molecular Mass:
295.85 g/mol
Names and Synonyms:
Pitolisant
Piperidine, 1-[3-[3-(4-chlorophenyl)propoxy]propyl]-
1-[3-[3-(4-Chlorophenyl)propoxy]propyl]piperidine
3-(4-Chlorophenyl)propyl 3-piperidinopropyl ether
Pitolisant
Wakix
Identifiers:
SMILES:
Clc1ccc(CCCOCCCN2CCCCC2)cc1
InChI:
InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.85 g/mol | CAS Common Chemistry |
| 295.8539999999999 g/mol | RDKit | |
| 295.170292132 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(C=C1)CCCOCCCN2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NNACHAUCXXVJSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pitolisant | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| LogP | 4.165200000000003 | RDKit |
| Molar Refractivity | 85.50000000000006 | RDKit |
