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

• ChemBase编号: 315281
• 分子式: C22H23FN4O3
• 平均质量: 410.4414232
• 单一同位素质量: 410.17541884
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H23FN4O3/c1-29-22(28)17-5-7-19(8-6-17)27-11-9-26(10-12-27)15-21-24-20(25-30-21)14-16-3-2-4-18(23)13-16/h2-8,13H,9-12,14-15H2,1H3
• InChIKey: QBKLPJATJVSXBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]benzoate
• 别名: methyl 4-(4-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperazinyl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7054753
• LogD (pH = 7.4): 4.2232647
• Log P: 4.2361665
• 摩尔折射率: 112.6804 cm^3
• 极化性: 41.64611 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.03
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6