1-{3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 353384
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: n1c(noc1C1CN(C(=O)CC)CCC1)c1nnccc1
• Canonical SMILES: CCC(=O)N1CCCC(C1)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C14H17N5O2/c1-2-12(20)19-8-4-5-10(9-19)14-16-13(18-21-14)11-6-3-7-15-17-11/h3,6-7,10H,2,4-5,8-9H2,1H3
• InChIKey: DDYYXFGICYKKOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-{3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propan-1-one
• 别名: 3-[5-(1-propionyl-3-piperidinyl)-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): 0.90687555
• LogD (pH = 7.4): 0.9068774
• Log P: 0.9068774
• 摩尔折射率: 88.3307 cm^3
• 极化性: 29.201046 Å^3
• 极化表面积: 85.01 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: 0.81
• LOG S: -1.99
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3