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

• ChemBase编号: 544378
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(onc1CCc1ccccc1)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: C1CCN(C(C1)CCn1cccn1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-2-7-18(8-3-1)10-11-20-23-21(27-24-20)17-25-14-5-4-9-19(25)12-16-26-15-6-13-22-26/h1-3,6-8,13,15,19H,4-5,9-12,14,16-17H2
• InChIKey: FDIYFKBAYRVQCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-{[3-(2-phenylethyl)-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): 1.7450386
• LogD (pH = 7.4): 3.3671458
• Log P: 3.6968927
• 摩尔折射率: 118.1611 cm^3
• 极化性: 40.407177 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.63
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8