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

• ChemBase编号: 386551
• 分子式: C23H30N2O2S
• 平均质量: 398.5615
• 单一同位素质量: 398.20279921
• SMILES: N1(C(CN(Cc2sc(C#CC(O)(C)C)cc2)CC1)CCO)Cc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C23H30N2O2S/c1-23(2,27)12-10-21-8-9-22(28-21)18-24-13-14-25(20(17-24)11-15-26)16-19-6-4-3-5-7-19/h3-9,20,26-27H,11,13-18H2,1-2H3
• InChIKey: AYNGNJFNQIPUBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[4-benzyl-3-(2-hydroxyethyl)-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): 0.81372005
• LogD (pH = 7.4): 2.5856335
• Log P: 3.3648267
• 摩尔折射率: 114.2701 cm^3
• 极化性: 44.97473 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: 2.94
• LOG S: -3.11
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8