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

• ChemBase编号: 835658
• 分子式: C21H21FN4O3
• 平均质量: 396.4148432
• 单一同位素质量: 396.15976877
• SMILES: n1c(noc1CN1CC(=O)N(Cc2cc(F)ccc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H21FN4O3/c1-28-18-7-5-16(6-8-18)21-23-19(29-24-21)13-25-9-10-26(20(27)14-25)12-15-3-2-4-17(22)11-15/h2-8,11H,9-10,12-14H2,1H3
• InChIKey: SCWUGECMCPRPRW-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}piperazin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one
• 别名: 1-(3-fluorobenzyl)-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8883793
• LogD (pH = 7.4): 2.9530942
• Log P: 2.953985
• 摩尔折射率: 116.9783 cm^3
• 极化性: 40.55889 Å^3
• 极化表面积: 71.7 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: 3.39
• LOG S: -1.58
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5