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

• ChemBase编号: 702785
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c(noc1C)CN1CCN(Cc2cc(c3c(C)cccc3)ccc2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C22H26N4O/c1-17-6-3-4-9-21(17)20-8-5-7-19(14-20)15-25-10-12-26(13-11-25)16-22-23-18(2)27-24-22/h3-9,14H,10-13,15-16H2,1-2H3
• InChIKey: YSEPSVUAPAYTSD-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-(2-methylphenyl)phenyl]methyl}piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[3-(2-methylphenyl)phenyl]methyl}piperazine
• 别名: 1-[(2'-methylbiphenyl-3-yl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7806056
• LogD (pH = 7.4): 3.5299673
• Log P: 4.113947
• 摩尔折射率: 110.0083 cm^3
• 极化性: 42.913273 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: 3.17
• LOG S: -3.54
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5