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

• ChemBase编号: 609212
• 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)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C23H30N2O2S/c1-23(2,27)11-9-19-5-7-20(8-6-19)16-24-12-13-25(21(17-24)10-14-26)18-22-4-3-15-28-22/h3-8,15,21,26-27H,10,12-14,16-18H2,1-2H3
• InChIKey: BIEUQUIBKMKDGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.71328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.51905066
• LogD (pH = 7.4): 2.2915754
• Log P: 3.2323873
• 摩尔折射率: 114.486 cm^3
• 极化性: 44.965576 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: -3.07
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8