4-(2-methoxyethoxy)-1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

• ChemBase编号: 572741
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1c(onc1CCc1ccccc1)CN1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H27N3O3/c1-23-13-14-24-17-9-11-22(12-10-17)15-19-20-18(21-25-19)8-7-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3
• InChIKey: BWZGYRPAOUZPBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0916611
• LogD (pH = 7.4): 2.3250926
• Log P: 2.4255238
• 摩尔折射率: 98.0101 cm^3
• 极化性: 37.31871 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.31
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 8