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

• ChemBase编号: 834252
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(nc(on1)CN1CCN(Cc2cnccc2)CC1)c1sccc1
• Canonical SMILES: c1ccc(cn1)CN1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C17H19N5OS/c1-3-14(11-18-5-1)12-21-6-8-22(9-7-21)13-16-19-17(20-23-16)15-4-2-10-24-15/h1-5,10-11H,6-9,12-13H2
• InChIKey: ZVUZCBLIOCLNFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-(3-pyridinylmethyl)-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): 0.70938426
• LogD (pH = 7.4): 2.0651317
• Log P: 2.2063892
• 摩尔折射率: 105.3506 cm^3
• 极化性: 36.458668 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: 2.02
• LOG S: -0.62
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5