1-(2,6-dimethylpyridin-4-yl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine

• ChemBase编号: 499614
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(oc(nn1)CCC)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C16H23N5O/c1-4-5-15-18-19-16(22-15)21-8-6-20(7-9-21)14-10-12(2)17-13(3)11-14/h10-11H,4-9H2,1-3H3
• InChIKey: AWXJMPHATSDMJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine
• 别名: 1-(2,6-dimethylpyridin-4-yl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11294752
• LogD (pH = 7.4): 0.18638481
• Log P: 1.7984563
• 摩尔折射率: 88.1288 cm^3
• 极化性: 32.032673 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.7
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4