3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyridin-3-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 326852
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(noc1CCC(=O)N1C(c2cnccc2)CCCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-20(25-14-5-4-10-18(25)17-9-6-13-22-15-17)12-11-19-23-21(24-27-19)16-7-2-1-3-8-16/h1-3,6-9,13,15,18H,4-5,10-12,14H2
• InChIKey: MBIACMJMLBGJTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyridin-3-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyridin-3-yl)piperidin-1-yl]propan-1-one
• 别名: 3-{1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.110443
• LogD (pH = 7.4): 3.1786134
• Log P: 3.1795733
• 摩尔折射率: 113.3027 cm^3
• 极化性: 39.616367 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.26
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5