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

• ChemBase编号: 395785
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: n1c(noc1CN1CCN(c2ccncc2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C18H18ClN5O/c19-15-3-1-14(2-4-15)18-21-17(25-22-18)13-23-9-11-24(12-10-23)16-5-7-20-8-6-16/h1-8H,9-13H2
• InChIKey: SYIXRAYAUSEKGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyridin-4-yl)piperazine
• 别名: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5962253
• LogD (pH = 7.4): 2.5200865
• Log P: 3.4013698
• 摩尔折射率: 109.1514 cm^3
• 极化性: 37.422173 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.05
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4