3-{5-[1-(pyridin-2-yl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 495915
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: n1c(noc1C1CN(c2ncccc2)CCC1)c1nnccc1
• Canonical SMILES: c1ccc(nc1)N1CCCC(C1)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C16H16N6O/c1-2-8-17-14(7-1)22-10-4-5-12(11-22)16-19-15(21-23-16)13-6-3-9-18-20-13/h1-3,6-9,12H,4-5,10-11H2
• InChIKey: PCRDDFSQUOEBPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(pyridin-2-yl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[1-(pyridin-2-yl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[1-(2-pyridinyl)-3-piperidinyl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4210757
• LogD (pH = 7.4): 2.2894895
• Log P: 2.3337028
• 摩尔折射率: 98.0877 cm^3
• 极化性: 32.196995 Å^3
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.63
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 3