1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

• ChemBase编号: 489944
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: n1c(onc1COc1ccccc1)CN1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)CN1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N4O4/c1-2-4-18(5-3-1)27-15-21-23-22(30-24-21)14-26-10-8-25(9-11-26)13-17-6-7-19-20(12-17)29-16-28-19/h1-7,12H,8-11,13-16H2
• InChIKey: VJIPPGQIQZWRIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7620869
• LogD (pH = 7.4): 3.0237937
• Log P: 3.132424
• 摩尔折射率: 111.5599 cm^3
• 极化性: 42.9874 Å^3
• 极化表面积: 73.09 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: 8
• 质子供体: 0
• Log P: 2.78
• LOG S: -0.63
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 7