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

• ChemBase编号: 644477
• 分子式: C24H32N2O2S
• 平均质量: 412.58808
• 单一同位素质量: 412.21844927
• SMILES: N1(C(CN(Cc2sc(C#CC(O)(C)C)cc2)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C24H32N2O2S/c1-24(2,28)13-10-22-8-9-23(29-22)19-25-15-16-26(21(18-25)12-17-27)14-11-20-6-4-3-5-7-20/h3-9,21,27-28H,11-12,14-19H2,1-2H3
• InChIKey: CNUQDVNTCHLETJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.647098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93097466
• LogD (pH = 7.4): 2.703083
• Log P: 3.653488
• 摩尔折射率: 119.0251 cm^3
• 极化性: 46.742935 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: 3.26
• LOG S: -3.7
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 9