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

• ChemBase编号: 362526
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1c(noc1CN1CCC(N2CCN(CC2)CC)CC1)c1ccc(cc1)OC
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)Cc1onc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H31N5O2/c1-3-24-12-14-26(15-13-24)18-8-10-25(11-9-18)16-20-22-21(23-28-20)17-4-6-19(27-2)7-5-17/h4-7,18H,3,8-16H2,1-2H3
• InChIKey: ZQZWJWYKZSLEMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4142134
• LogD (pH = 7.4): 0.6979544
• Log P: 2.2625477
• 摩尔折射率: 122.6679 cm^3
• 极化性: 43.44992 Å^3
• 极化表面积: 57.87 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: 1.01
• LOG S: -0.13
• 极化表面积: 57.87 Å^2
• 可自由旋转的化学键: 4