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

• ChemBase编号: 714448
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(nc(cs1)CO)N1CC(N(c2c(OC)cccc2)CC1)(C)C
• Canonical SMILES: COc1ccccc1N1CCN(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)14-6-4-5-7-15(14)22-3/h4-7,11,21H,8-10,12H2,1-3H3
• InChIKey: RXCQSGGVXMIZMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-1,3-thiazol-4-yl}methanol
• IUPAC传统名: {2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-1,3-thiazol-4-yl}methanol
• 别名: {2-[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-1,3-thiazol-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.989353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.015858
• LogD (pH = 7.4): 3.0161707
• Log P: 3.0161748
• 摩尔折射率: 93.5308 cm^3
• 极化性: 35.278656 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.8
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4