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

• ChemBase编号: 408710
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c(noc1CN1C(CN(c2ccc(cc2)C)CC1)C)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-16-8-10-19(11-9-16)25-13-12-24(17(2)14-25)15-20-22-21(23-26-20)18-6-4-3-5-7-18/h3-11,17H,12-15H2,1-2H3
• InChIKey: NQZPMYZWPAEMNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-methylphenyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine
• IUPAC传统名: 2-methyl-4-(4-methylphenyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine
• 别名: 2-methyl-4-(4-methylphenyl)-1-[(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): 3.6489558
• LogD (pH = 7.4): 4.88116
• Log P: 4.9812503
• 摩尔折射率: 115.9635 cm^3
• 极化性: 40.074287 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: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.16
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4