1-(2,6-dimethylpyridin-4-yl)-4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine

• ChemBase编号: 501130
• 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(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H24FN5O/c1-15-10-19(11-16(2)23-15)27-8-6-26(7-9-27)14-21-24-20(25-28-21)13-17-4-3-5-18(22)12-17/h3-5,10-12H,6-9,13-14H2,1-2H3
• InChIKey: YTZJYFCWJZLRIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7972664
• LogD (pH = 7.4): 1.669415
• Log P: 3.3483858
• 摩尔折射率: 107.6812 cm^3
• 极化性: 39.825623 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.33
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5