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

• ChemBase编号: 511879
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H24FN5O/c1-16-4-3-7-23-19(16)14-26-8-10-27(11-9-26)15-21-24-20(25-28-21)13-17-5-2-6-18(22)12-17/h2-7,12H,8-11,13-15H2,1H3
• InChIKey: YBKMLYWDAAXHII-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-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2595685
• LogD (pH = 7.4): 3.2807298
• Log P: 3.3354242
• 摩尔折射率: 107.1313 cm^3
• 极化性: 40.281303 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: 2.46
• LOG S: -1.84
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6