4-({[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}methyl)-2,6-dimethoxyphenol

• ChemBase ID: 433984
• Molecular Formular: C21H25N3O3S
• Molecular Mass: 399.5065
• Monoisotopic Mass: 399.16166268
• SMILES: c1(nc2c(s1)cccc2)N1CC(NCc2cc(c(c(c2)OC)O)OC)CCC1
• Canonical SMILES: COc1cc(CNC2CCCN(C2)c2nc3c(s2)cccc3)cc(c1O)OC
• InChI: InChI=1S/C21H25N3O3S/c1-26-17-10-14(11-18(27-2)20(17)25)12-22-15-6-5-9-24(13-15)21-23-16-7-3-4-8-19(16)28-21/h3-4,7-8,10-11,15,22,25H,5-6,9,12-13H2,1-2H3
• InChIKey: WIRPJOLEFNCATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}methyl)-2,6-dimethoxyphenol
• IUPAC Traditional name: 4-({[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}methyl)-2,6-dimethoxyphenol
• Synonyms: 4-({[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]amino}methyl)-2,6-dimethoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.588927
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0694351
• LogD (pH = 7.4): 2.5259743
• Log P: 3.6202776
• Molar Refractivity: 110.4861 cm^3
• Polarizability: 43.82754 Å^3
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.83
• LOG S: -4.45
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 4