4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyridine

• ChemBase编号: 328920
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: n1c(noc1C1CCN(c2ccncc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)C1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C18H18N4O/c1-2-4-14(5-3-1)17-20-18(23-21-17)15-8-12-22(13-9-15)16-6-10-19-11-7-16/h1-7,10-11,15H,8-9,12-13H2
• InChIKey: FMLQTKLLZDPKCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.28

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5329194
• LogD (pH = 7.4): 2.6839647
• Log P: 3.5436618
• 摩尔折射率: 100.5938 cm^3
• 极化性: 33.944527 Å^3
• 极化表面积: 55.05 Å^2