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

• ChemBase编号: 409814
• 分子式: C22H23FN4O3
• 平均质量: 410.4414232
• 单一同位素质量: 410.17541884
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)CN1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23FN4O3/c23-18-4-2-1-3-17(18)12-21-24-22(30-25-21)14-27-9-7-26(8-10-27)13-16-5-6-19-20(11-16)29-15-28-19/h1-6,11H,7-10,12-15H2
• InChIKey: BDMPTYMVNKQVNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2078054
• LogD (pH = 7.4): 3.4841976
• Log P: 3.5973725
• 摩尔折射率: 110.5361 cm^3
• 极化性: 41.908943 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.3
• LOG S: -1.31
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 6