1-{4-[(1,3-benzothiazol-2-yl)(methyl)amino]piperidin-1-yl}-3-(4-fluorophenoxy)propan-2-ol

• ChemBase ID: 129352
• Molecular Formular: C22H26FN3O2S
• Molecular Mass: 415.5241432
• Monoisotopic Mass: 415.17297631
• SMILES: CN(C1CCN(CC1)CC(COc1ccc(cc1)F)O)c1nc2ccccc2s1
• Canonical SMILES: OC(CN1CCC(CC1)N(c1nc2c(s1)cccc2)C)COc1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O2S/c1-25(22-24-20-4-2-3-5-21(20)29-22)17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-9,17-18,27H,10-15H2,1H3
• InChIKey: IGMKTIJBFUMVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(1,3-benzothiazol-2-yl)(methyl)amino]piperidin-1-yl}-3-(4-fluorophenoxy)propan-2-ol
• IUPAC Traditional name: sabeluzole
• Synonyms: Sabeluzole

Database IDs

• CAS Number: 104383-17-7
• PubChem SID: 162223646
• PubChem CID: 59823
• Unique Ingredient Identifier: A998504XY4
• Wikipedia Title: Sabeluzole

CALCULATED PROPERTIES

• Acid pKa: 14.079074
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7091291
• LogD (pH = 7.4): 3.4609725
• Log P: 4.0889883
• Molar Refractivity: 113.2128 cm^3
• Polarizability: 44.662872 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Unscheduled