{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-1,3-thiazol-4-yl}methanol

• ChemBase ID: 496179
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: c1(nc(cs1)CO)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: OCc1csc(n1)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C15H20N4OS/c1-11-7-14(8-12(2)16-11)18-3-5-19(6-4-18)15-17-13(9-20)10-21-15/h7-8,10,20H,3-6,9H2,1-2H3
• InChIKey: ACZZJMOYXYEVSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-1,3-thiazol-4-yl}methanol
• IUPAC Traditional name: {2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-1,3-thiazol-4-yl}methanol
• Synonyms: {2-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-1,3-thiazol-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.989537
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38984722
• LogD (pH = 7.4): -0.0903155
• Log P: 1.5217623
• Molar Refractivity: 85.0367 cm^3
• Polarizability: 31.71187 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.25
• LOG S: -1.63
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3