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

• ChemBase编号: 857014
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(oc(nn1)CC)N1CCC(CC1)c1ccncc1
• Canonical SMILES: CCc1nnc(o1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C14H18N4O/c1-2-13-16-17-14(19-13)18-9-5-12(6-10-18)11-3-7-15-8-4-11/h3-4,7-8,12H,2,5-6,9-10H2,1H3
• InChIKey: OCWRGWYGBVCSBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3359717
• LogD (pH = 7.4): 1.618369
• Log P: 1.6240968
• 摩尔折射率: 74.5818 cm^3
• 极化性: 27.285307 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -1.98
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3