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

• ChemBase编号: 746598
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1c(noc1C1CCN(C(=O)CCn2c(ncc2)CC)CC1)c1ccccc1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-2-18-22-11-15-25(18)14-10-19(27)26-12-8-17(9-13-26)21-23-20(24-28-21)16-6-4-3-5-7-16/h3-7,11,15,17H,2,8-10,12-14H2,1H3
• InChIKey: GIIOMOWYIJBQDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8274883
• LogD (pH = 7.4): 2.7039423
• Log P: 2.9058793
• 摩尔折射率: 117.6408 cm^3
• 极化性: 40.941956 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.33
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6