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

• ChemBase编号: 538143
• 分子式: C21H28N2O2S2
• 平均质量: 404.58922
• 单一同位素质量: 404.15922015
• SMILES: N1(C(CN(Cc2sc(C#CC(O)(C)C)cc2)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C21H28N2O2S2/c1-21(2,25)8-5-19-3-4-20(27-19)15-22-9-10-23(18(14-22)6-11-24)13-17-7-12-26-16-17/h3-4,7,12,16,18,24-25H,6,9-11,13-15H2,1-2H3
• InChIKey: ZEYSAMKAOROWNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[3-(2-hydroxyethyl)-4-(3-thienylmethyl)-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): 0.8069657
• LogD (pH = 7.4): 2.55124
• Log P: 3.1452687
• 摩尔折射率: 111.3759 cm^3
• 极化性: 43.62587 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: 2.59
• LOG S: -3.05
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8