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

• ChemBase编号: 551349
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(noc1CN1CCN(Cc2ncccc2C)CC1)c1ncccc1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H22N6O/c1-15-5-4-8-21-17(15)13-24-9-11-25(12-10-24)14-18-22-19(23-26-18)16-6-2-3-7-20-16/h2-8H,9-14H2,1H3
• InChIKey: GYCCQGUVGYLLNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)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): 1.1995065
• LogD (pH = 7.4): 2.309759
• Log P: 2.379022
• 摩尔折射率: 110.4508 cm^3
• 极化性: 38.660137 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: 1.38
• LOG S: -0.69
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5