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

• ChemBase编号: 359460
• 分子式: C28H30N4O
• 平均质量: 438.564
• 单一同位素质量: 438.2419616
• SMILES: c1(nc(on1)CN1C(CN(c2ccc(cc2)C)CC1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H30N4O/c1-21-13-15-25(16-14-21)32-18-17-31(22(2)19-32)20-26-29-28(30-33-26)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,22,27H,17-20H2,1-2H3
• InChIKey: IDFNGHDVQTTWET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.781713
• LogD (pH = 7.4): 6.6052547
• Log P: 6.637837
• 摩尔折射率: 134.5682 cm^3
• 极化性: 50.747658 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.96
• LOG S: -6.25
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6