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

• ChemBase编号: 725014
• 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)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C21H34N2O2S/c1-17(2)8-11-23-13-12-22(15-18(23)9-14-24)16-20-6-5-19(26-20)7-10-21(3,4)25/h5-6,17-18,24-25H,8-9,11-16H2,1-4H3
• InChIKey: IREYIGBGHXNKIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.647101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2028127
• LogD (pH = 7.4): 1.8989038
• Log P: 3.2512717
• 摩尔折射率: 108.0797 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.24
• LOG S: -3.01
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8