1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase编号: 823158
• 分子式: C20H22ClN5O
• 平均质量: 383.87458
• 单一同位素质量: 383.15128803
• SMILES: n1c(noc1CN1CCN(c2cc(nc(c2)C)C)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C20H22ClN5O/c1-14-10-18(11-15(2)22-14)26-8-6-25(7-9-26)13-19-23-20(24-27-19)16-4-3-5-17(21)12-16/h3-5,10-12H,6-9,13H2,1-2H3
• InChIKey: BTUZYSYCEHPQTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2,6-dimethylpyridin-4-yl)piperazine
• IUPAC传统名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2,6-dimethylpyridin-4-yl)piperazine
• 别名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2,6-dimethyl-4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8988403
• LogD (pH = 7.4): 2.1021621
• Log P: 3.8028255
• 摩尔折射率: 118.3344 cm^3
• 极化性: 40.947327 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: 3.53
• LOG S: -4.53
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4