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

• ChemBase编号: 334510
• 分子式: C17H19N3O2S2
• 平均质量: 361.48166
• 单一同位素质量: 361.09186886
• SMILES: c1(nc(on1)CN1CCC(C(c2sccc2)O)CC1)c1sccc1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C17H19N3O2S2/c21-16(13-3-1-9-23-13)12-5-7-20(8-6-12)11-15-18-17(19-22-15)14-4-2-10-24-14/h1-4,9-10,12,16,21H,5-8,11H2
• InChIKey: QBBISFGMSHXWGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.816769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1046758
• LogD (pH = 7.4): 3.2708018
• Log P: 3.3542573
• 摩尔折射率: 106.5598 cm^3
• 极化性: 36.973877 Å^3
• 极化表面积: 62.39 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: 1
• Log P: 2.34
• LOG S: -3.6
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5