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

• ChemBase编号: 496688
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c(noc1CN1CCN(c2c(c(ccc2)C)C)CC1)c1ccccc1
• Canonical SMILES: Cc1c(C)cccc1N1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-16-7-6-10-19(17(16)2)25-13-11-24(12-14-25)15-20-22-21(23-26-20)18-8-4-3-5-9-18/h3-10H,11-15H2,1-2H3
• InChIKey: LVMRTHLTJDIZTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9882135
• LogD (pH = 7.4): 5.0136814
• Log P: 5.070563
• 摩尔折射率: 116.5859 cm^3
• 极化性: 39.996178 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.11
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4