1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 824759
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c(noc1c1ccccc1)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-15(22-11-5-6-12-22)16-9-13-23(14-10-16)19-20-18(24-21-19)17-7-3-2-4-8-17/h2-4,7-8,15-16H,5-6,9-14H2,1H3
• InChIKey: WQWIDYCSKSSYJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-[1-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28323072
• LogD (pH = 7.4): 0.7789744
• Log P: 3.772651
• 摩尔折射率: 108.3792 cm^3
• 极化性: 37.177277 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.27
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4