2-{4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}phenol

• ChemBase编号: 499284
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(onc1CCC)CN1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: CCCc1noc(n1)CN1CCN(CC1)c1ccccc1O
• InChI: InChI=1S/C16H22N4O2/c1-2-5-15-17-16(22-18-15)12-19-8-10-20(11-9-19)13-6-3-4-7-14(13)21/h3-4,6-7,21H,2,5,8-12H2,1H3
• InChIKey: GHIMOTQNHJIGCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}phenol
• IUPAC传统名: 2-{4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}phenol
• 别名: 2-{4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1-piperazinyl}phenol

理论计算性质

JChem

• Acid pKa: 10.198335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5315228
• LogD (pH = 7.4): 3.0055487
• Log P: 3.0173678
• 摩尔折射率: 86.9256 cm^3
• 极化性: 32.235043 Å^3
• 极化表面积: 65.63 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.95
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 3