ethyl 4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine-1-carboxylate

• ChemBase编号: 354263
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(nc(on1)CN1CCN(C(=O)OCC)CC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H30N4O3/c1-3-28-21(27)26-14-12-25(13-15-26)16-19-23-20(24-29-19)22(10-4-5-11-22)18-8-6-17(2)7-9-18/h6-9H,3-5,10-16H2,1-2H3
• InChIKey: RWUBYYTXOPMUPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine-1-carboxylate
• 别名: ethyl 4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.229981
• LogD (pH = 7.4): 4.303039
• Log P: 4.3040547
• 摩尔折射率: 122.5945 cm^3
• 极化性: 42.631676 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 4.39
• LOG S: -4.79
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4