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

• ChemBase编号: 706005
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: n1c(noc1CN1CCN(Cc2cc(F)ccc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H23FN4O2/c1-27-19-7-5-17(6-8-19)21-23-20(28-24-21)15-26-11-9-25(10-12-26)14-16-3-2-4-18(22)13-16/h2-8,13H,9-12,14-15H2,1H3
• InChIKey: NNJJHOLDEXPMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-(3-fluorobenzyl)-4-{[3-(4-methoxyphenyl)-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): 2.2616348
• LogD (pH = 7.4): 3.6119163
• Log P: 3.7514122
• 摩尔折射率: 117.2972 cm^3
• 极化性: 40.84664 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.81
• LOG S: -1.75
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5