ethyl 4-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine-1-carboxylate

• ChemBase编号: 752825
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1c(noc1c1cnc(N2CCN(C(=O)OCC)CC2)cc1)C1CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C17H21N5O3/c1-2-24-17(23)22-9-7-21(8-10-22)14-6-5-13(11-18-14)16-19-15(20-25-16)12-3-4-12/h5-6,11-12H,2-4,7-10H2,1H3
• InChIKey: SBPAFIGQBIXBOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6845872
• LogD (pH = 7.4): 2.763585
• Log P: 2.7646961
• 摩尔折射率: 103.078 cm^3
• 极化性: 34.790024 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -5.15
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 3