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Molecule
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
Identifiers
CAS Registry Number
362665-56-3
SMILES
Clc1ccc(CCCOCCCN2CCCCC2)cc1
InChI Key
NNACHAUCXXVJSP-UHFFFAOYSA-N
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
Names and Synonyms
- Pitolisant Common Name
- Piperidine, 1-[3-[3-(4-chlorophenyl)propoxy]propyl]- Synonym
- 1-[3-[3-(4-Chlorophenyl)propoxy]propyl]piperidine Synonym
- 3-(4-Chlorophenyl)propyl 3-piperidinopropyl ether Synonym
- Pitolisant Synonym
- Wakix Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.85 g/mol | CAS Common Chemistry |
| 295.8539999999999 g/mol | RDKit | |
| 295.854 g/mol | RDKit | |
| 295.851 g/mol | chempirical lib | |
| 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 |
| 12.24 Ų | chempirical lib | |
| LogP | 4.165200000000003 | RDKit |
| 4.1652 | RDKit | |
| Molar Refractivity | 85.50000000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6471 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 295.170292132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 295.85 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H26ClNO.
