1-(2,6-dimethylpyridin-4-yl)-4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazine

• ChemBase编号: 471870
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(noc1c1ccccc1)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-14-12-17(13-15(2)20-14)23-8-10-24(11-9-23)19-21-18(25-22-19)16-6-4-3-5-7-16/h3-7,12-13H,8-11H2,1-2H3
• InChIKey: WBNLNFVQIDQBLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3347747
• LogD (pH = 7.4): 1.6341064
• Log P: 3.2461793
• 摩尔折射率: 109.725 cm^3
• 极化性: 36.84533 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.9
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3