N-({1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 563219
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCC(CNC(=O)C)CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC(CC1)CNC(=O)C
• InChI: InChI=1S/C16H24N4O/c1-3-20-12-15(8-16(20)9-17)11-19-6-4-14(5-7-19)10-18-13(2)21/h8,12,14H,3-7,10-11H2,1-2H3,(H,18,21)
• InChIKey: HUDQUOITXGQTIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperidin-4-yl}methyl)acetamide
• 别名: N-({1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.529134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.822335
• LogD (pH = 7.4): -0.048451386
• Log P: 0.84173316
• 摩尔折射率: 84.2475 cm^3
• 极化性: 32.047894 Å^3
• 极化表面积: 61.06 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: 0.33
• LOG S: -3.16
• 极化表面积: 61.06 Å^2
• 可自由旋转的化学键: 5