4-(5-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 505751
• 分子式: C21H34N2O2S
• 平均质量: 378.57186
• 单一同位素质量: 378.23409934
• SMILES: N1(C(CN(Cc2sc(C#CC(O)(C)C)cc2)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C21H34N2O2S/c1-20(2,3)16-23-12-11-22(14-17(23)9-13-24)15-19-7-6-18(26-19)8-10-21(4,5)25/h6-7,17,24-25H,9,11-16H2,1-5H3
• InChIKey: RBKVGBLUZIJCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-thienyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.6470995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34721223
• LogD (pH = 7.4): 2.0898337
• Log P: 3.2626576
• 摩尔折射率: 107.7998 cm^3
• 极化性: 42.745876 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -2.97
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8