1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(3-phenoxyphenyl)methyl]piperazine

• ChemBase编号: 727410
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(noc1C)CN1CCN(Cc2cc(Oc3ccccc3)ccc2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-17-22-21(23-27-17)16-25-12-10-24(11-13-25)15-18-6-5-9-20(14-18)26-19-7-3-2-4-8-19/h2-9,14H,10-13,15-16H2,1H3
• InChIKey: DMUOHRCUGQXSQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(3-phenoxyphenyl)methyl]piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(3-phenoxyphenyl)methyl]piperazine
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(3-phenoxybenzyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6882377
• LogD (pH = 7.4): 3.1918738
• Log P: 3.4126778
• 摩尔折射率: 106.0717 cm^3
• 极化性: 40.48891 Å^3
• 极化表面积: 54.63 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: 0
• Log P: 2.95
• LOG S: -3.37
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6