ethyl 4-{3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamido}piperidine-1-carboxylate

• ChemBase编号: 393003
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: n1c(oc(n1)CCC(=O)NC1CCN(C(=O)OCC)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CCc1nnc(o1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H28N4O4/c1-2-32-25(31)29-16-14-21(15-17-29)26-22(30)12-13-23-27-28-24(33-23)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3,(H,26,30)
• InChIKey: UXVOWGJAUHFPGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.304059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2211416
• LogD (pH = 7.4): 2.2211416
• Log P: 2.2211416
• 摩尔折射率: 135.3688 cm^3
• 极化性: 49.295692 Å^3
• 极化表面积: 97.56 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: 1
• Log P: 1.91
• LOG S: -7.15
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6