1-ethyl-4-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazine

• ChemBase编号: 584299
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CCN(CC2)CC)cc1
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-2-26-13-15-27(16-14-26)21-12-11-19(17-23-21)22-24-20(25-28-22)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-12,17H,2,6,9-10,13-16H2,1H3
• InChIKey: MARAYJOBVJENDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.639409
• LogD (pH = 7.4): 4.3371525
• Log P: 4.775713
• 摩尔折射率: 123.7079 cm^3
• 极化性: 42.773045 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.89
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6