2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 570480
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1c(noc1CNC(=O)CC1N(C(C)C)CCNC1=O)c1cnccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H22N6O3/c1-11(2)23-7-6-19-17(25)13(23)8-14(24)20-10-15-21-16(22-26-15)12-4-3-5-18-9-12/h3-5,9,11,13H,6-8,10H2,1-2H3,(H,19,25)(H,20,24)
• InChIKey: COOUHROGIJKUHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.685015
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5079252
• LogD (pH = 7.4): -0.21520609
• Log P: -0.09847224
• 摩尔折射率: 105.0481 cm^3
• 极化性: 36.500774 Å^3
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.86
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 6