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

• ChemBase编号: 439006
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: n1c(noc1CN1CCN(Cc2cc(F)ccc2)CC1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H20FN5O/c20-16-5-3-4-15(12-16)13-24-8-10-25(11-9-24)14-18-22-19(23-26-18)17-6-1-2-7-21-17/h1-7,12H,8-11,13-14H2
• InChIKey: UEQSIZQCSNKMAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-(3-fluorobenzyl)-4-{[3-(2-pyridinyl)-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): 1.6290469
• LogD (pH = 7.4): 2.9664087
• Log P: 3.1008422
• 摩尔折射率: 108.3051 cm^3
• 极化性: 37.448795 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.57
• LOG S: -1.39
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5