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

• ChemBase编号: 821281
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(nc(on1)CN1CC(OCc2ccccc2)CCC1)c1sccc1
• Canonical SMILES: c1ccc(cc1)COC1CCCN(C1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C19H21N3O2S/c1-2-6-15(7-3-1)14-23-16-8-4-10-22(12-16)13-18-20-19(21-24-18)17-9-5-11-25-17/h1-3,5-7,9,11,16H,4,8,10,12-14H2
• InChIKey: OWYDSLPZJIZXJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzyloxy)-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 3-(benzyloxy)-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 3-(benzyloxy)-1-{[3-(2-thienyl)-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): 2.5404289
• LogD (pH = 7.4): 3.8164659
• Log P: 3.9295325
• 摩尔折射率: 109.7121 cm^3
• 极化性: 38.361233 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -3.52
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6