N-(5-{[4-(4-benzyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]methyl}thiophen-2-yl)acetamide

• ChemBase编号: 600134
• 分子式: C22H26N4O3S
• 平均质量: 426.53184
• 单一同位素质量: 426.17256171
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2sc(NC(=O)C)cc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)Cc1ccc(s1)NC(=O)C
• InChI: InChI=1S/C22H26N4O3S/c1-15(27)23-19-8-7-18(30-19)14-26-11-9-17(10-12-26)22(20(28)24-21(29)25-22)13-16-5-3-2-4-6-16/h2-8,17H,9-14H2,1H3,(H,23,27)(H2,24,25,28,29)
• InChIKey: OSIPQTQSQPWMPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[4-(4-benzyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]methyl}thiophen-2-yl)acetamide
• IUPAC传统名: N-(5-{[4-(4-benzyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]methyl}thiophen-2-yl)acetamide
• 别名: N-(5-{[4-(4-benzyl-2,5-dioxo-4-imidazolidinyl)-1-piperidinyl]methyl}-2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.133161
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.21625161
• LogD (pH = 7.4): 1.555841
• Log P: 2.3792958
• 摩尔折射率: 115.9182 cm^3
• 极化性: 44.3903 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.46
• LOG S: -3.85
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6