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

• ChemBase编号: 420813
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(noc1CN1CCN(c2cc(nc(c2)C)C)CC1)c1ncccc1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H22N6O/c1-14-11-16(12-15(2)21-14)25-9-7-24(8-10-25)13-18-22-19(23-26-18)17-5-3-4-6-20-17/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: LNGPLBBKTRFQHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-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): -0.47305602
• LogD (pH = 7.4): 0.69459766
• Log P: 2.3919833
• 摩尔折射率: 111.0007 cm^3
• 极化性: 38.195 Å^3
• 极化表面积: 71.18 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: 6
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.18
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4