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

• ChemBase编号: 444774
• 分子式: C16H16ClN5OS
• 平均质量: 361.84914
• 单一同位素质量: 361.07640884
• SMILES: c1(nc(on1)CN1CCN(c2ncc(cc2)Cl)CC1)c1sccc1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C16H16ClN5OS/c17-12-3-4-14(18-10-12)22-7-5-21(6-8-22)11-15-19-16(20-23-15)13-2-1-9-24-13/h1-4,9-10H,5-8,11H2
• InChIKey: JRKLZOUVBPNJMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-(5-chloro-2-pyridinyl)-4-{[3-(2-thienyl)-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): 3.1333613
• LogD (pH = 7.4): 3.6544712
• Log P: 3.6673758
• 摩尔折射率: 106.3548 cm^3
• 极化性: 36.146034 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: 2.51
• LOG S: -3.64
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4