4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-2-phenylpiperazine

• ChemBase编号: 498989
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c(onc1Cc1ccccc1)CN1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-24-12-13-25(15-19(24)18-10-6-3-7-11-18)16-21-22-20(23-26-21)14-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3
• InChIKey: CBMJICGDXOSGLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6921926
• LogD (pH = 7.4): 3.3853962
• Log P: 3.8240137
• 摩尔折射率: 104.223 cm^3
• 极化性: 39.762882 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -2.07
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5