2-[5-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]pyrazine

• ChemBase编号: 510364
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nc(on1)CN1C(CCc2ncccc2)CCCC1)c1nccnc1
• Canonical SMILES: c1ccc(nc1)CCC1CCCCN1Cc1onc(n1)c1nccnc1
• InChI: InChI=1S/C19H22N6O/c1-3-9-21-15(5-1)7-8-16-6-2-4-12-25(16)14-18-23-19(24-26-18)17-13-20-10-11-22-17/h1,3,5,9-11,13,16H,2,4,6-8,12,14H2
• InChIKey: OWDZNTSJAHEXBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.257212
• LogD (pH = 7.4): 1.529157
• Log P: 2.139209
• 摩尔折射率: 108.4692 cm^3
• 极化性: 38.090622 Å^3
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.05
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 6