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

• ChemBase编号: 348456
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCN(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C22H25FN4O2/c1-28-19-7-4-5-17(13-19)15-26-9-11-27(12-10-26)16-22-24-21(25-29-22)14-18-6-2-3-8-20(18)23/h2-8,13H,9-12,14-16H2,1H3
• InChIKey: OBKZMZJAEJLNNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.010637
• LogD (pH = 7.4): 3.5018492
• Log P: 3.7141898
• 摩尔折射率: 111.2324 cm^3
• 极化性: 41.932938 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: 3.42
• LOG S: -1.82
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6