ethyl 1-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperidine-4-carboxylate

• ChemBase编号: 581218
• 分子式: C23H28ClN3O4
• 平均质量: 445.93912
• 单一同位素质量: 445.17683407
• SMILES: c1(nnc(o1)CCC(=O)N1CCC(C(=O)OCC)CC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H28ClN3O4/c1-2-30-21(29)16-10-14-27(15-11-16)20(28)9-8-19-25-26-22(31-19)23(12-3-13-23)17-4-6-18(24)7-5-17/h4-7,16H,2-3,8-15H2,1H3
• InChIKey: SIYJAJWJRUCXTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7601275
• LogD (pH = 7.4): 2.7601278
• Log P: 2.7601278
• 摩尔折射率: 128.1689 cm^3
• 极化性: 45.0187 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.08
• LOG S: -6.25
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6