1-{[5-(1-ethylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methylpiperazine

• ChemBase编号: 531085
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1c(noc1C1CCN(CC1)CC)CN1CCN(CC1)C
• Canonical SMILES: CCN1CCC(CC1)c1onc(n1)CN1CCN(CC1)C
• InChI: InChI=1S/C15H27N5O/c1-3-19-6-4-13(5-7-19)15-16-14(17-21-15)12-20-10-8-18(2)9-11-20/h13H,3-12H2,1-2H3
• InChIKey: OQBFLENEOXBQAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1-ethylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[5-(1-ethylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methylpiperazine
• 别名: 1-{[5-(1-ethylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.892563
• LogD (pH = 7.4): -0.40434936
• Log P: 1.0053144
• 摩尔折射率: 85.6932 cm^3
• 极化性: 32.419468 Å^3
• 极化表面积: 48.64 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: 0.55
• LOG S: -0.8
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 4