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

• ChemBase编号: 847032
• 分子式: C22H34N2O2S
• 平均质量: 390.58256
• 单一同位素质量: 390.23409934
• SMILES: N1(C(CN(Cc2sc(C#CC(O)(C)C)cc2)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C22H34N2O2S/c1-22(2,26)12-10-20-8-9-21(27-20)17-23-13-14-24(19(16-23)11-15-25)18-6-4-3-5-7-18/h8-9,18-19,25-26H,3-7,11,13-17H2,1-2H3
• InChIKey: SYABXXCGMNWUKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.647105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24823792
• LogD (pH = 7.4): 1.8516543
• Log P: 3.4396243
• 摩尔折射率: 110.6717 cm^3
• 极化性: 43.858757 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -3.31
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7