(3S,4R)-1-(1,3-benzothiazol-2-yl)-3-ethyl-4-methylpiperidin-4-ol

• ChemBase ID: 674663
• Molecular Formular: C15H20N2OS
• Molecular Mass: 276.3971
• Monoisotopic Mass: 276.12963427
• SMILES: c1(nc2c(s1)cccc2)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C15H20N2OS/c1-3-11-10-17(9-8-15(11,2)18)14-16-12-6-4-5-7-13(12)19-14/h4-7,11,18H,3,8-10H2,1-2H3/t11-,15+/m0/s1
• InChIKey: RWVHBJSSQARLGI-XHDPSFHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1,3-benzothiazol-2-yl)-3-ethyl-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-1-(1,3-benzothiazol-2-yl)-3-ethyl-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-1-(1,3-benzothiazol-2-yl)-3-ethyl-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Polarizability: 31.373909 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.708166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4278295
• LogD (pH = 7.4): 3.4282882
• Log P: 3.4282942
• Molar Refractivity: 78.4105 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1
• Log P: 3.07
• LOG S: -3.84