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

• ChemBase编号: 401736
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: n1c(onc1CC1CC1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C24H28N4O/c1-3-7-20(8-4-1)24(21-9-5-2-6-10-21)28-15-13-27(14-16-28)18-23-25-22(26-29-23)17-19-11-12-19/h1-10,19,24H,11-18H2
• InChIKey: DHZFYSQQEDXKGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4730308
• LogD (pH = 7.4): 4.181048
• Log P: 4.650443
• 摩尔折射率: 116.088 cm^3
• 极化性: 44.56111 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -2.78
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7