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

• ChemBase编号: 651526
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCN(CC1)c1ccccc1O
• InChI: InChI=1S/C20H21FN4O2/c21-16-5-3-4-15(12-16)13-19-22-20(27-23-19)14-24-8-10-25(11-9-24)17-6-1-2-7-18(17)26/h1-7,12,26H,8-11,13-14H2
• InChIKey: WFMSUIQCNFVIJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.08

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.198335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4175522
• LogD (pH = 7.4): 3.8895082
• Log P: 3.9012468
• 摩尔折射率: 102.636 cm^3
• 极化性: 37.814655 Å^3
• 极化表面积: 65.63 Å^2