2-{[(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 568393
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(nc(on1)CN1CC(OCc2ncccc2)CCC1)c1sccc1
• Canonical SMILES: C1CN(CC(C1)OCc1ccccn1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C18H20N4O2S/c1-2-8-19-14(5-1)13-23-15-6-3-9-22(11-15)12-17-20-18(21-24-17)16-7-4-10-25-16/h1-2,4-5,7-8,10,15H,3,6,9,11-13H2
• InChIKey: ZWOXZOYADFEVBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 2-{[(1-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6156846
• LogD (pH = 7.4): 2.774179
• Log P: 2.8548758
• 摩尔折射率: 107.033 cm^3
• 极化性: 37.473885 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.95
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6