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

• ChemBase编号: 333766
• 分子式: C22H35N3O2S
• 平均质量: 405.5972
• 单一同位素质量: 405.24499838
• SMILES: N1(C(CN(Cc2sc(C#CC(O)(C)C)cc2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C22H35N3O2S/c1-22(2,27)10-6-20-4-5-21(28-20)17-24-13-14-25(19(16-24)9-15-26)18-7-11-23(3)12-8-18/h4-5,18-19,26-27H,7-9,11-17H2,1-3H3
• InChIKey: AKNPZXNLNFJRGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.647108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7228303
• LogD (pH = 7.4): -0.47595102
• Log P: 1.6671598
• 摩尔折射率: 115.1086 cm^3
• 极化性: 45.38587 Å^3
• 极化表面积: 50.18 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: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -1.84
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 7