N-(3-cyano-4-ethoxyphenyl)-4-(5-cyanopyridin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 549994
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: C(=O)(N1CCN(c2ncc(C#N)cc2)CC1)Nc1cc(C#N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N1CCN(CC1)c1ccc(cn1)C#N
• InChI: InChI=1S/C20H20N6O2/c1-2-28-18-5-4-17(11-16(18)13-22)24-20(27)26-9-7-25(8-10-26)19-6-3-15(12-21)14-23-19/h3-6,11,14H,2,7-10H2,1H3,(H,24,27)
• InChIKey: HHSKNHWQFITUBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-ethoxyphenyl)-4-(5-cyanopyridin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(3-cyano-4-ethoxyphenyl)-4-(5-cyanopyridin-2-yl)piperazine-1-carboxamide
• 别名: N-(3-cyano-4-ethoxyphenyl)-4-(5-cyanopyridin-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.632961
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.350677
• LogD (pH = 7.4): 2.351111
• Log P: 2.3511167
• 摩尔折射率: 106.7513 cm^3
• 极化性: 39.01825 Å^3
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.08
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 4