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

• ChemBase编号: 379838
• 分子式: C17H17ClN6O
• 平均质量: 356.80948
• 单一同位素质量: 356.11523687
• SMILES: n1c(noc1CN1CCN(c2ncc(cc2)Cl)CC1)c1ncccc1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H17ClN6O/c18-13-4-5-15(20-11-13)24-9-7-23(8-10-24)12-16-21-17(22-25-16)14-3-1-2-6-19-14/h1-6,11H,7-10,12H2
• InChIKey: COGLNNNGNKOAJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4994278
• LogD (pH = 7.4): 3.1609652
• Log P: 3.1810908
• 摩尔折射率: 106.936 cm^3
• 极化性: 36.55966 Å^3
• 极化表面积: 71.18 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: 6
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.12
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4