1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 364928
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(noc1CN1C(CCn2nccc2)CCCC1)c1occc1
• Canonical SMILES: C1CCC(N(C1)Cc1onc(n1)c1ccco1)CCn1cccn1
• InChI: InChI=1S/C17H21N5O2/c1-2-9-21(14(5-1)7-11-22-10-4-8-18-22)13-16-19-17(20-24-16)15-6-3-12-23-15/h3-4,6,8,10,12,14H,1-2,5,7,9,11,13H2
• InChIKey: BELJWYZAYVRYME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13500497
• LogD (pH = 7.4): 1.8598696
• Log P: 2.3694718
• 摩尔折射率: 112.0158 cm^3
• 极化性: 34.464348 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.73
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 6