ethyl 4-{1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 468280
• 分子式: C23H31N5O4
• 平均质量: 441.52334
• 单一同位素质量: 441.2376045
• SMILES: n1c(noc1CCC(=O)N1CC(N2CCN(C(=O)OCC)CC2)CCC1)c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C23H31N5O4/c1-2-31-23(30)27-15-13-26(14-16-27)19-9-6-12-28(17-19)21(29)11-10-20-24-22(25-32-20)18-7-4-3-5-8-18/h3-5,7-8,19H,2,6,9-17H2,1H3
• InChIKey: HRAGHJFFRKLFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.13148
• LogD (pH = 7.4): 2.285007
• Log P: 2.3656354
• 摩尔折射率: 130.9586 cm^3
• 极化性: 46.541527 Å^3
• 极化表面积: 92.01 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: 7
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.6
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 5