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

• ChemBase编号: 361937
• 分子式: C19H23FN6O
• 平均质量: 370.4239232
• 单一同位素质量: 370.19173761
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H23FN6O/c1-24-6-5-21-18(24)13-25-7-9-26(10-8-25)14-19-22-17(23-27-19)12-15-3-2-4-16(20)11-15/h2-6,11H,7-10,12-14H2,1H3
• InChIKey: FHMBRUNAMDNCHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0155034
• LogD (pH = 7.4): 2.116292
• Log P: 2.1563203
• 摩尔折射率: 101.9477 cm^3
• 极化性: 38.017097 Å^3
• 极化表面积: 63.22 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: 1.35
• LOG S: -1.54
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6