Compound Introduction Report Editor Basic Information
Chinese Name: 西布曲明
Chinese Alias: N-(1-(1-(4-chlorophenyl)cyclobutyl)-3-methylbutyl)-N,N-dimethylamine
English Name: Sibutramine
CAS Number: 106650-56-0
Molecular Formula: C17H26ClN
Molecular Weight: 279.85
Exact Mass: 279.17500
PSA: 3.24000
LogP: 4.73800
Physicochemical Properties
Appearance: White crystalline powder
Melting Point: 191-192°C
Molecular Structure Data
1. Molar Refractivity: 83.762
2. Molar Volume (cm³/mol): 271.33
3. Isochoric Molar Volume (90.2K): 670.54
4. Surface Tension (dyne/cm): 373.35
5. Polarizability (10⁻²⁴ cm³): 33.26
6. Monoisotopic Mass: 279.175378 Da
7. Nominal Mass: 279 Da
8. Average Mass: 279.848 Da
Computational Chemistry Data
1. Hydrophobic Parameter Calculation Reference (XlogP): 5.4
2. Number of Hydrogen Bond Donors: 0
3. Number of Hydrogen Bond Acceptors: 1
4. Number of Rotatable Bonds: 5
5. Number of Tautomers: 0
6. Topological Polar Surface Area: 3.2
7. Number of Heavy Atoms: 19
8. Surface Charge: 0
9. Complexity: 275
10. Number of Isotope Atoms: 0
11. Number of Defined Atom Stereocenters: 0
12. Number of Undefined Atom Stereocenters: 1
13. Number of Defined Bond Stereocenters: 0
14. Number of Undefined Bond Stereocenters: 0
15. Number of Covalent Units: 1 [1]
