4-cyano-1-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 711270
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(n(cc(c1)C#N)C)C(=O)NC1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: N#Cc1cc(n(c1)C)C(=O)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C16H24N4O/c1-15(2)7-12(8-16(3,4)19-15)18-14(21)13-6-11(9-17)10-20(13)5/h6,10,12,19H,7-8H2,1-5H3,(H,18,21)
• InChIKey: UWGQSUJWLDOPBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-1-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-1-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2-carboxamide
• 别名: 4-cyano-1-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.271613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0670345
• LogD (pH = 7.4): -1.6306103
• Log P: 1.1652813
• 摩尔折射率: 83.5581 cm^3
• 极化性: 31.838354 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.7
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 2