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

• ChemBase编号: 503628
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C17H26N2O2S/c1-17(2,21)8-6-15-4-5-16(22-15)13-19-10-9-18(3)14(12-19)7-11-20/h4-5,14,20-21H,7,9-13H2,1-3H3
• InChIKey: BMZSSCYIDVUSNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.647097
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8596505
• LogD (pH = 7.4): 0.90826833
• Log P: 1.6403537
• 摩尔折射率: 89.6575 cm^3
• 极化性: 35.38134 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.13
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6