N-(6-cyanopyridin-3-yl)-4-(1,1-dioxo-1λ6-thiolan-3-yl)piperazine-1-carboxamide

• ChemBase编号: 827932
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: S1(=O)(=O)CC(N2CCN(C(=O)Nc3cnc(C#N)cc3)CC2)CC1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H19N5O3S/c16-9-12-1-2-13(10-17-12)18-15(21)20-6-4-19(5-7-20)14-3-8-24(22,23)11-14/h1-2,10,14H,3-8,11H2,(H,18,21)
• InChIKey: OTURJENKKACXMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-cyanopyridin-3-yl)-4-(1,1-dioxo-1λ^6-thiolan-3-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(6-cyanopyridin-3-yl)-4-(1,1-dioxo-1λ^6-thiolan-3-yl)piperazine-1-carboxamide
• 别名: N-(6-cyanopyridin-3-yl)-4-(1,1-dioxidotetrahydro-3-thienyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.008521
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1766162
• LogD (pH = 7.4): -1.0260708
• Log P: -1.02376
• 摩尔折射率: 89.1849 cm^3
• 极化性: 34.50061 Å^3
• 极化表面积: 106.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.47
• 极化表面积: 106.4 Å^2
• 可自由旋转的化学键: 2