2-{4-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl}-N-ethylacetamide

• ChemBase编号: 396567
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(cn(c(c1)C#N)C)CN1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1cn(c(c1)C#N)C
• InChI: InChI=1S/C15H23N5O/c1-3-17-15(21)12-20-6-4-19(5-7-20)11-13-8-14(9-16)18(2)10-13/h8,10H,3-7,11-12H2,1-2H3,(H,17,21)
• InChIKey: HLESHIQTBKFGRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl}-N-ethylacetamide
• IUPAC传统名: 2-{4-[(5-cyano-1-methylpyrrol-3-yl)methyl]piperazin-1-yl}-N-ethylacetamide
• 别名: 2-{4-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-1-piperazinyl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 15.29519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5278279
• LogD (pH = 7.4): -0.08880947
• Log P: 0.09294437
• 摩尔折射率: 83.4575 cm^3
• 极化性: 31.73525 Å^3
• 极化表面积: 64.3 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: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.65
• 极化表面积: 64.3 Å^2
• 可自由旋转的化学键: 5