Basic information
- CAS
104712-64-3- Standard SMILES
CN(c1nc2ccccc2s1)C1CCN(C[C@H](O)COc2ccc(F)cc2)CC1- InChIKey
IGMKTIJBFUMVIN-SFHVURJKSA-N- Molecular formula
- C22H26FN3O2S
- Average molar mass
- 415.5 g/mol
- Monoisotopic mass
- 415.17297642
Names & identifiers
- Preferred name
- Sabeluzole, (S)-
- IUPAC
- (2S)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
- English name
- (S)-4-[(Benzothiazol-2-yl)methylamino]-α-[(4-fluorophenoxy)methyl]-1-piperidineethanol
- Molecular formula
- C22H26FN3O2S
- Molecular weight
- 415.53
Names & synonyms
Sabeluzole, (S)-104712-64-34K6V9R4676UNII-4K6V9R4676R-844401-Piperidineethanol, 4-(2-benzothiazolylmethylamino)-alpha-((4-fluorophenoxy)methyl)-, (S)-1-Piperidineethanol, 4-(2-benzothiazolylmethylamino)-alpha-((4-fluorophenoxy)methyl)-, (alphaS)-(S)-sabeluzoleCHEMBL4794853(S)-4-[(Benzothiazol-2-yl)methylamino]-alpha-[(4-fluorophenoxy)methyl]-1-piperidineethanol(2S)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-olQ27259825
Show more names
(S)-4-(2-Benzothiazolylmethylamino)-α-[(4-Fluorophenoxy)methyl]-1-piperidineethanol(S)-4-[(Benzothiazol-2-yl)methylamino]-α-[(4-fluorophenoxy)methyl]-1-piperidineethanol1-Piperidineethanol, 4-(2-benzothiazolylmethylamino)-α-[(4-fluorophenoxy)methyl]-, (αS)-
1-PIPERIDINEETHANOL, 4-(2-BENZOTHIAZOLYLMETHYLAMINO)-.ALPHA.-((4-FLUOROPHENOXY)METHYL)-, (.ALPHA.S)-1-PIPERIDINEETHANOL, 4-(2-BENZOTHIAZOLYLMETHYLAMINO)-.ALPHA.-((4-FLUOROPHENOXY)METHYL)-, (S)-
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 77.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 500
Physicochemical properties
- Melting point
- 175.7 °C · 175.7 °C
- Boiling point
- 577.4 · 577.4±60.0 °C(Predicted)
- Density
- 1.288 · 1.288±0.06 g/cm3(Predicted)
- pka
- 15.06 · 15.06±0.20(Predicted)
- FDA UNII
- 4 K6V9R4676 · 4K6V9R4676
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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