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

• ChemBase编号: 615509
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1c(noc1c1cnc(N2CCNCC2)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)c1ccc(nc1)N1CCNCC1
• InChI: InChI=1S/C18H19N5O/c1-13-4-2-3-5-15(13)17-21-18(24-22-17)14-6-7-16(20-12-14)23-10-8-19-9-11-23/h2-7,12,19H,8-11H2,1H3
• InChIKey: KHUZHCVCXHWCBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70771575
• LogD (pH = 7.4): 2.3486373
• Log P: 3.714524
• 摩尔折射率: 115.5686 cm^3
• 极化性: 36.169544 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.36
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 3