2-{1-[(6-methylpyridin-2-yl)methyl]-4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 318169
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1c(noc1c1ccccc1)N1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-16-6-5-9-18(22-16)14-25-11-12-26(15-19(25)10-13-27)21-23-20(28-24-21)17-7-3-2-4-8-17/h2-9,19,27H,10-15H2,1H3
• InChIKey: SANYIYZWIWFENK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.9217205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5181143
• LogD (pH = 7.4): 2.4187765
• Log P: 2.4592588
• 摩尔折射率: 119.5533 cm^3
• 极化性: 41.61371 Å^3
• 极化表面积: 78.52 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: 1
• Log P: 1.39
• LOG S: -0.85
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 6