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

• ChemBase编号: 488825
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(noc1CC1CCN(Cc2ccccc2)CC1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-2-4-16(5-3-1)13-22-9-6-15(7-10-22)12-18-20-19(21-24-18)17-8-11-23-14-17/h1-5,15,17H,6-14H2
• InChIKey: WYGKEUOUNADHAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2435859
• LogD (pH = 7.4): 1.4824064
• Log P: 2.8851268
• 摩尔折射率: 94.6489 cm^3
• 极化性: 35.887543 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.15
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5