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

• ChemBase编号: 419125
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1c(noc1CN1CCN(Cc2nc(sc2)C)CC1)c1ncccc1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H20N6OS/c1-13-19-14(12-25-13)10-22-6-8-23(9-7-22)11-16-20-17(21-24-16)15-4-2-3-5-18-15/h2-5,12H,6-11H2,1H3
• InChIKey: GAHHSFSZQJYJDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0109724
• LogD (pH = 7.4): 1.8692746
• Log P: 1.9051608
• 摩尔折射率: 107.2156 cm^3
• 极化性: 37.34147 Å^3
• 极化表面积: 71.18 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: 7
• 质子供体: 0
• Log P: 1.27
• LOG S: -0.79
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5