4-{5-[(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)methyl]thiophen-2-yl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 327862
• 分子式: C21H31N3OS
• 平均质量: 373.55534
• 单一同位素质量: 373.21878363
• SMILES: N1(C2CN3CCC2CC3)CCN(Cc2sc(C#CC(O)(C)C)cc2)CC1
• Canonical SMILES: CC(C#Cc1ccc(s1)CN1CCN(CC1)C1CN2CCC1CC2)(O)C
• InChI: InChI=1S/C21H31N3OS/c1-21(2,25)8-5-18-3-4-19(26-18)15-23-11-13-24(14-12-23)20-16-22-9-6-17(20)7-10-22/h3-4,17,20,25H,6-7,9-16H2,1-2H3
• InChIKey: FCYWDLNWTFQAHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)methyl]thiophen-2-yl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{5-[(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)methyl]thiophen-2-yl}-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[4-(1-azabicyclo[2.2.2]oct-3-yl)piperazin-1-yl]methyl}-2-thienyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6926408
• LogD (pH = 7.4): 0.28997788
• Log P: 2.5863779
• 摩尔折射率: 106.7999 cm^3
• 极化性: 42.197033 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.45
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5