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

• ChemBase编号: 611901
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCN(CC2CC2)CC1
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)CN1CCN(CC1)CC1CC1
• InChI: InChI=1S/C18H23FN4O/c19-16-4-2-1-3-15(16)11-17-20-18(24-21-17)13-23-9-7-22(8-10-23)12-14-5-6-14/h1-4,14H,5-13H2
• InChIKey: KCEWTRUZCSBYBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2632109
• LogD (pH = 7.4): 2.0544236
• Log P: 2.9378924
• 摩尔折射率: 92.0986 cm^3
• 极化性: 34.628456 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -1.48
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6