4-(5-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 683613
• 分子式: C23H31N3O2S
• 平均质量: 413.57614
• 单一同位素质量: 413.21369825
• SMILES: N1(C(CN(Cc2sc(C#CC(O)(C)C)cc2)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C23H31N3O2S/c1-18-5-4-6-19(24-18)15-26-13-12-25(16-20(26)10-14-27)17-22-8-7-21(29-22)9-11-23(2,3)28/h4-8,20,27-28H,10,12-17H2,1-3H3
• InChIKey: FFFBDNWPDRVVDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-[5-({3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)-2-thienyl]-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.647096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21523777
• LogD (pH = 7.4): 1.9419725
• Log P: 2.3599963
• 摩尔折射率: 116.1825 cm^3
• 极化性: 45.83811 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.26
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8