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

• ChemBase编号: 819161
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(nc(on1)CN1CCC(N2CC(CO)CCC2)CC1)c1sccc1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C18H26N4O2S/c23-13-14-3-1-7-22(11-14)15-5-8-21(9-6-15)12-17-19-18(20-24-17)16-4-2-10-25-16/h2,4,10,14-15,23H,1,3,5-9,11-13H2
• InChIKey: DWRALPSZPOCEAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.43145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0534265
• LogD (pH = 7.4): -0.7534485
• Log P: 1.7360893
• 摩尔折射率: 110.7394 cm^3
• 极化性: 38.714996 Å^3
• 极化表面积: 65.63 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: 6
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.22
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5