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

• ChemBase编号: 537485
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(nc(on1)CN1CC(C(=O)OCC)CCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H31N3O3/c1-3-28-21(27)18-7-6-14-26(15-18)16-20-24-22(25-29-20)23(12-4-5-13-23)19-10-8-17(2)9-11-19/h8-11,18H,3-7,12-16H2,1-2H3
• InChIKey: FRZVLGDWGXKQKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7722251
• LogD (pH = 7.4): 4.790395
• Log P: 4.846156
• 摩尔折射率: 123.6466 cm^3
• 极化性: 43.3272 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.93
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5