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

• ChemBase编号: 661982
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(onc1Cc1ccccc1)CN1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-27-20-10-6-5-9-19(20)16-25-11-13-26(14-12-25)17-22-23-21(24-28-22)15-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3
• InChIKey: IXGOOWDZKPQPTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9885128
• LogD (pH = 7.4): 3.4003444
• Log P: 3.567219
• 摩尔折射率: 111.016 cm^3
• 极化性: 42.271305 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.28
• LOG S: -1.7
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6