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

• ChemBase编号: 757169
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1c(noc1CN1CC(C(=O)c2sccc2)CCC1)c1ncccc1
• Canonical SMILES: O=C(c1cccs1)C1CCCN(C1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H18N4O2S/c23-17(15-7-4-10-25-15)13-5-3-9-22(11-13)12-16-20-18(21-24-16)14-6-1-2-8-19-14/h1-2,4,6-8,10,13H,3,5,9,11-12H2
• InChIKey: HBEHAGLZFUQKTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.350856
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1872277
• LogD (pH = 7.4): 3.1048431
• Log P: 3.147183
• 摩尔折射率: 106.3609 cm^3
• 极化性: 36.84632 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 2.17
• LOG S: -2.42
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5