{2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-1,3-thiazol-4-yl}methanol

• ChemBase ID: 698481
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: c1(nc(cs1)CO)N1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)c1scc(n1)CO
• InChI: InChI=1S/C17H23N3O2S/c1-17(2)12-19(16-18-13(10-21)11-23-16)8-9-20(17)14-4-6-15(22-3)7-5-14/h4-7,11,21H,8-10,12H2,1-3H3
• InChIKey: FHTPZPKCTNDSHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-1,3-thiazol-4-yl}methanol
• IUPAC Traditional name: {2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-1,3-thiazol-4-yl}methanol
• Synonyms: {2-[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-1,3-thiazol-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.989353
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0097075
• LogD (pH = 7.4): 3.0160928
• Log P: 3.0161748
• Molar Refractivity: 93.5308 cm^3
• Polarizability: 35.27654 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.16
• LOG S: -2.62
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4