ethyl 4-[(6-cyanopyridin-3-yl)carbamoyl]piperazine-1-carboxylate

• ChemBase编号: 624247
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)Nc1cnc(C#N)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1ccc(nc1)C#N
• InChI: InChI=1S/C14H17N5O3/c1-2-22-14(21)19-7-5-18(6-8-19)13(20)17-12-4-3-11(9-15)16-10-12/h3-4,10H,2,5-8H2,1H3,(H,17,20)
• InChIKey: CWRSGFVQHHCXAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(6-cyanopyridin-3-yl)carbamoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(6-cyanopyridin-3-yl)carbamoyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[(6-cyanopyridin-3-yl)amino]carbonyl}piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.008384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39914808
• LogD (pH = 7.4): 0.39913967
• Log P: 0.39914986
• 摩尔折射率: 79.2773 cm^3
• 极化性: 29.598656 Å^3
• 极化表面积: 98.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.12
• 极化表面积: 98.56 Å^2
• 可自由旋转的化学键: 3