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

• ChemBase编号: 864473
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)C)N1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H25FN4O/c1-16-6-7-20(17(2)12-16)27-10-8-26(9-11-27)15-22-24-21(25-28-22)14-18-4-3-5-19(23)13-18/h3-7,12-13H,8-11,14-15H2,1-2H3
• InChIKey: XGHWPDSHAGARAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylphenyl)-4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• IUPAC传统名: 1-(2,4-dimethylphenyl)-4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• 别名: 1-(2,4-dimethylphenyl)-4-{[3-(3-fluorobenzyl)-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): 4.503397
• LogD (pH = 7.4): 5.1602483
• Log P: 5.180311
• 摩尔折射率: 110.7375 cm^3
• 极化性: 40.710907 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.4
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5