2-[({1-azabicyclo[2.2.2]octan-3-yl}amino)methyl]-4-(1,3-benzothiazol-2-yl)phenol

• ChemBase ID: 532786
• Molecular Formular: C21H23N3OS
• Molecular Mass: 365.49182
• Monoisotopic Mass: 365.15618337
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(cc1)O)CNC1CN2CCC1CC2
• Canonical SMILES: Oc1ccc(cc1CNC1CN2CCC1CC2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H23N3OS/c25-19-6-5-15(21-23-17-3-1-2-4-20(17)26-21)11-16(19)12-22-18-13-24-9-7-14(18)8-10-24/h1-6,11,14,18,22,25H,7-10,12-13H2
• InChIKey: JPJVCCVHRIXZFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({1-azabicyclo[2.2.2]octan-3-yl}amino)methyl]-4-(1,3-benzothiazol-2-yl)phenol
• IUPAC Traditional name: 2-({1-azabicyclo[2.2.2]octan-3-ylamino}methyl)-4-(1,3-benzothiazol-2-yl)phenol
• Synonyms: 2-[(1-azabicyclo[2.2.2]oct-3-ylamino)methyl]-4-(1,3-benzothiazol-2-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.409599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8749936
• LogD (pH = 7.4): 2.369002
• Log P: 2.6523764
• Molar Refractivity: 115.4295 cm^3
• Polarizability: 42.866585 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.69
• LOG S: -3.03
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 4