1-[(2-methoxypyridin-3-yl)methyl]-4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine

• ChemBase编号: 351007
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(onc1C)c1cc(N2CCN(Cc3c(nccc3)OC)CC2)ncc1
• Canonical SMILES: COc1ncccc1CN1CCN(CC1)c1nccc(c1)c1onc(n1)C
• InChI: InChI=1S/C19H22N6O2/c1-14-22-19(27-23-14)15-5-7-20-17(12-15)25-10-8-24(9-11-25)13-16-4-3-6-21-18(16)26-2/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: PTDKOPNHJJSTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxypyridin-3-yl)methyl]-4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine
• IUPAC传统名: 1-[(2-methoxypyridin-3-yl)methyl]-4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine
• 别名: 1-[(2-methoxypyridin-3-yl)methyl]-4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4569556
• LogD (pH = 7.4): 2.619203
• Log P: 2.701698
• 摩尔折射率: 114.2678 cm^3
• 极化性: 38.950127 Å^3
• 极化表面积: 80.41 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: 7
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.19
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 5