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

• ChemBase编号: 325864
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(nc(on1)CCC(N1CCCCC1)C)c1nnccc1
• Canonical SMILES: CC(N1CCCCC1)CCc1onc(n1)c1cccnn1
• InChI: InChI=1S/C15H21N5O/c1-12(20-10-3-2-4-11-20)7-8-14-17-15(19-21-14)13-6-5-9-16-18-13/h5-6,9,12H,2-4,7-8,10-11H2,1H3
• InChIKey: ICPJOBMMCFHUSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4388756
• LogD (pH = 7.4): 0.12269897
• Log P: 1.9359562
• 摩尔折射率: 93.3045 cm^3
• 极化性: 31.24444 Å^3
• 极化表面积: 67.94 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: 2.21
• LOG S: -2.17
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5