N-(6-cyanopyridin-3-yl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 350626
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: C(=O)(N1CCN(CC(=O)N2CCCC2)CC1)Nc1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C17H22N6O2/c18-11-14-3-4-15(12-19-14)20-17(25)23-9-7-21(8-10-23)13-16(24)22-5-1-2-6-22/h3-4,12H,1-2,5-10,13H2,(H,20,25)
• InChIKey: KVYFSRPRVMXSNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-cyanopyridin-3-yl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-(6-cyanopyridin-3-yl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide
• 别名: N-(6-cyanopyridin-3-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.008521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7406976
• LogD (pH = 7.4): -0.289887
• Log P: -0.27965325
• 摩尔折射率: 93.8751 cm^3
• 极化性: 35.17454 Å^3
• 极化表面积: 92.57 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: 0.54
• LOG S: -2.42
• 极化表面积: 92.57 Å^2
• 可自由旋转的化学键: 3