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

• ChemBase编号: 656670
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: n1c(onc1CCC)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCCc1noc(n1)CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H23FN4O/c1-2-4-16-19-17(23-20-16)13-22-9-7-21(8-10-22)12-14-5-3-6-15(18)11-14/h3,5-6,11H,2,4,7-10,12-13H2,1H3
• InChIKey: FSYHRLDFAISPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperazine
• 别名: 1-(3-fluorobenzyl)-4-[(3-propyl-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): 1.7579128
• LogD (pH = 7.4): 3.053822
• Log P: 3.1733658
• 摩尔折射率: 89.2752 cm^3
• 极化性: 33.51179 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: 2.99
• LOG S: -1.17
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4