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

• ChemBase编号: 730526
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C22H25FN4O/c1-16-6-3-4-9-20(16)27-11-10-26(17(2)14-27)15-22-24-21(25-28-22)13-18-7-5-8-19(23)12-18/h3-9,12,17H,10-11,13-15H2,1-2H3
• InChIKey: YKSSSSNGVNBDIJ-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)-2-methyl-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-methyl-4-(2-methylphenyl)piperazine
• 别名: 1-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methyl-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.247516
• LogD (pH = 7.4): 5.059465
• Log P: 5.0909986
• 摩尔折射率: 110.1151 cm^3
• 极化性: 40.788147 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: 3.67
• LOG S: -4.64
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5