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

• ChemBase编号: 750816
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: n1c(noc1C1CCN(C(=O)c2ncccc2)CC1)c1nnccc1
• Canonical SMILES: O=C(c1ccccn1)N1CCC(CC1)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C17H16N6O2/c24-17(14-4-1-2-8-18-14)23-10-6-12(7-11-23)16-20-15(22-25-16)13-5-3-9-19-21-13/h1-5,8-9,12H,6-7,10-11H2
• InChIKey: BPEFOMBKLQSKKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(pyridine-2-carbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[1-(pyridine-2-carbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[1-(2-pyridinylcarbonyl)-4-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): 0.9949259
• LogD (pH = 7.4): 0.99494314
• Log P: 0.9949434
• 摩尔折射率: 101.9994 cm^3
• 极化性: 34.002457 Å^3
• 极化表面积: 97.9 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: 7
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.01
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 3