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

• ChemBase编号: 325464
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H22FN5O/c21-18-6-2-1-5-17(18)12-19-23-20(27-24-19)15-26-10-8-25(9-11-26)14-16-4-3-7-22-13-16/h1-7,13H,8-12,14-15H2
• InChIKey: XVYQSBURUIIYDW-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-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1947737
• LogD (pH = 7.4): 2.5395072
• Log P: 2.6765068
• 摩尔折射率: 102.6123 cm^3
• 极化性: 38.519497 Å^3
• 极化表面积: 58.29 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: 6
• 质子供体: 0
• Log P: 2.24
• LOG S: -1.13
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6