1-(3-{2-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-1H-imidazol-1-yl}piperidin-1-yl)-2-methylpropan-1-one

• ChemBase编号: 378524
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: c1(n(C2CN(C(=O)C(C)C)CCC2)ccn1)c1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(N1CCCC(C1)n1ccnc1c1ccc(s1)C#CC(O)(C)C)C(C)C
• InChI: InChI=1S/C21H27N3O2S/c1-15(2)20(25)23-12-5-6-16(14-23)24-13-11-22-19(24)18-8-7-17(27-18)9-10-21(3,4)26/h7-8,11,13,15-16,26H,5-6,12,14H2,1-4H3
• InChIKey: RKNJTCJGWCBAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-1H-imidazol-1-yl}piperidin-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-(3-{2-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]imidazol-1-yl}piperidin-1-yl)-2-methylpropan-1-one
• 别名: 4-{5-[1-(1-isobutyrylpiperidin-3-yl)-1H-imidazol-2-yl]-2-thienyl}-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.646269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1138306
• LogD (pH = 7.4): 3.3663375
• Log P: 3.371081
• 摩尔折射率: 115.8928 cm^3
• 极化性: 41.85631 Å^3
• 极化表面积: 58.36 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: 2.83
• LOG S: -4.43
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5