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

• ChemBase编号: 474438
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n1c(noc1C(C)C)N1CCN(Cc2c(nccc2)OC)CC1
• Canonical SMILES: COc1ncccc1CN1CCN(CC1)c1noc(n1)C(C)C
• InChI: InChI=1S/C16H23N5O2/c1-12(2)14-18-16(19-23-14)21-9-7-20(8-10-21)11-13-5-4-6-17-15(13)22-3/h4-6,12H,7-11H2,1-3H3
• InChIKey: WLLYFUDMNKHTNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8467643
• LogD (pH = 7.4): 2.5708826
• Log P: 2.5953948
• 摩尔折射率: 89.9733 cm^3
• 极化性: 33.25808 Å^3
• 极化表面积: 67.52 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: 6
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.13
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 5