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

• ChemBase编号: 581529
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1c(onc1COc1ccccc1)CN1CCC(N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C21H31N5O2/c1-2-24-12-14-26(15-13-24)18-8-10-25(11-9-18)16-21-22-20(23-28-21)17-27-19-6-4-3-5-7-19/h3-7,18H,2,8-17H2,1H3
• InChIKey: WLNHZIVOJMIPAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)piperazine
• IUPAC传统名: 1-ethyl-4-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)piperazine
• 别名: 1-ethyl-4-(1-{[3-(phenoxymethyl)-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): -2.013307
• LogD (pH = 7.4): 0.66354173
• Log P: 2.1034317
• 摩尔折射率: 111.3801 cm^3
• 极化性: 42.7654 Å^3
• 极化表面积: 57.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.56
• LOG S: -0.12
• 极化表面积: 57.87 Å^2
• 可自由旋转的化学键: 6