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

• ChemBase编号: 703840
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: n1c(onc1COc1ccccc1)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C21H23FN4O2/c22-18-6-4-5-17(13-18)14-25-9-11-26(12-10-25)15-21-23-20(24-28-21)16-27-19-7-2-1-3-8-19/h1-8,13H,9-12,14-16H2
• InChIKey: OBRPPKNHBGRTKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-(3-fluorobenzyl)-4-{[3-(phenoxymethyl)-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): 2.2002366
• LogD (pH = 7.4): 3.4785194
• Log P: 3.5922961
• 摩尔折射率: 106.0094 cm^3
• 极化性: 40.173283 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: 6
• 质子供体: 0
• Log P: 3.35
• LOG S: -1.74
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7