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

• ChemBase编号: 679991
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1c(onc1CN1CCN(CC1)C)c1c(c2ccccc2)cccc1
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)c1ccccc1c1ccccc1
• InChI: InChI=1S/C20H22N4O/c1-23-11-13-24(14-12-23)15-19-21-20(25-22-19)18-10-6-5-9-17(18)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3
• InChIKey: VBUGXQUZXGDNNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5848037
• LogD (pH = 7.4): 3.283004
• Log P: 3.731639
• 摩尔折射率: 111.0154 cm^3
• 极化性: 40.106453 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.25
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4