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

• ChemBase编号: 836454
• 分子式: C23H30N2O2S
• 平均质量: 398.5615
• 单一同位素质量: 398.20279921
• SMILES: N1(C(CN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C23H30N2O2S/c1-23(2,27)10-7-19-3-5-20(6-4-19)15-24-11-12-25(22(17-24)8-13-26)16-21-9-14-28-18-21/h3-6,9,14,18,22,26-27H,8,11-13,15-17H2,1-2H3
• InChIKey: REVPWUKCNACARS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.713279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4770782
• LogD (pH = 7.4): 2.2516894
• Log P: 3.099948
• 摩尔折射率: 114.7019 cm^3
• 极化性: 44.962902 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: -3.55
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8