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

• ChemBase编号: 859400
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H25FN4O2/c1-2-28-20-9-4-3-8-19(20)27-12-10-26(11-13-27)16-22-24-21(25-29-22)15-17-6-5-7-18(23)14-17/h3-9,14H,2,10-13,15-16H2,1H3
• InChIKey: ZNSCDRHZQXZRAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyphenyl)-4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• IUPAC传统名: 1-(2-ethoxyphenyl)-4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• 别名: 1-(2-ethoxyphenyl)-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): 3.8560407
• LogD (pH = 7.4): 4.3235474
• Log P: 4.3343973
• 摩尔折射率: 111.8669 cm^3
• 极化性: 41.55643 Å^3
• 极化表面积: 54.63 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: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.36
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5