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

• ChemBase编号: 480906
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: N1(c2ncccc2C)CCN(Cc2sc(C#CC(O)(C)C)cc2)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C20H25N3OS/c1-16-5-4-10-21-19(16)23-13-11-22(12-14-23)15-18-7-6-17(25-18)8-9-20(2,3)24/h4-7,10,24H,11-15H2,1-3H3
• InChIKey: BXZIWPGOAATBJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5915209
• LogD (pH = 7.4): 3.7152424
• Log P: 3.9920557
• 摩尔折射率: 102.5259 cm^3
• 极化性: 39.308945 Å^3
• 极化表面积: 39.6 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.52
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5