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

• ChemBase编号: 402201
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nc(on1)CNC(=O)CC1CCN(CC1)C(C)C)c1ncccn1
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)NCc1onc(n1)c1ncccn1)C
• InChI: InChI=1S/C17H24N6O2/c1-12(2)23-8-4-13(5-9-23)10-14(24)20-11-15-21-17(22-25-15)16-18-6-3-7-19-16/h3,6-7,12-13H,4-5,8-11H2,1-2H3,(H,20,24)
• InChIKey: DEFWPIBTNRUJGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.879194
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9513646
• LogD (pH = 7.4): -0.45406148
• Log P: 1.47366
• 摩尔折射率: 115.7374 cm^3
• 极化性: 35.579025 Å^3
• 极化表面积: 97.04 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: 1
• Log P: 0.69
• LOG S: -2.3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6