2-(1-{5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-2-yl)acetamide

• ChemBase编号: 329081
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(onc1C(C)C)c1cnc(N2C(CC(=O)N)CCCC2)cc1
• Canonical SMILES: NC(=O)CC1CCCCN1c1ccc(cn1)c1onc(n1)C(C)C
• InChI: InChI=1S/C17H23N5O2/c1-11(2)16-20-17(24-21-16)12-6-7-15(19-10-12)22-8-4-3-5-13(22)9-14(18)23/h6-7,10-11,13H,3-5,8-9H2,1-2H3,(H2,18,23)
• InChIKey: VZUBFFOPCOPVOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-2-yl)acetamide
• IUPAC传统名: 2-{1-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-2-yl}acetamide
• 别名: 2-{1-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-2-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.898211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.838761
• LogD (pH = 7.4): 2.915615
• Log P: 2.916693
• 摩尔折射率: 102.6051 cm^3
• 极化性: 34.788822 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.0
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 4