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

• ChemBase编号: 725001
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(onc1C)c1cnc(N2CCN(Cc3ncc(cc3)CC)CC2)cc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C20H24N6O/c1-3-16-4-6-18(21-12-16)14-25-8-10-26(11-9-25)19-7-5-17(13-22-19)20-23-15(2)24-27-20/h4-7,12-13H,3,8-11,14H2,1-2H3
• InChIKey: DHWAIHFWRFHOTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine
• 别名: 1-[(5-ethylpyridin-2-yl)methyl]-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5242245
• LogD (pH = 7.4): 3.3207023
• Log P: 3.3505635
• 摩尔折射率: 116.6111 cm^3
• 极化性: 40.022717 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: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: -1.05
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5