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

• ChemBase编号: 588331
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(nc(on1)CN1CCC(C(c2ncccc2)O)CC1)c1sccc1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C18H20N4O2S/c23-17(14-4-1-2-8-19-14)13-6-9-22(10-7-13)12-16-20-18(21-24-16)15-5-3-11-25-15/h1-5,8,11,13,17,23H,6-7,9-10,12H2
• InChIKey: DCEUCJANUJNPIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5520525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1092191
• LogD (pH = 7.4): 2.3798573
• Log P: 2.4825046
• 摩尔折射率: 107.0659 cm^3
• 极化性: 37.402122 Å^3
• 极化表面积: 75.28 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: 1.2
• LOG S: -3.2
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5