3-{1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]piperidin-2-yl}pyridine

• ChemBase编号: 599640
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: N1(C(=O)c2sc(c3ncc[nH]3)cc2)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)c1ccc(s1)c1ncc[nH]1
• InChI: InChI=1S/C18H18N4OS/c23-18(16-7-6-15(24-16)17-20-9-10-21-17)22-11-2-1-5-14(22)13-4-3-8-19-12-13/h3-4,6-10,12,14H,1-2,5,11H2,(H,20,21)
• InChIKey: DIJRIKSLYVRMJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]piperidin-2-yl}pyridine
• IUPAC传统名: 3-{1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]piperidin-2-yl}pyridine
• 别名: 3-(1-{[5-(1H-imidazol-2-yl)-2-thienyl]carbonyl}piperidin-2-yl)pyridine

理论计算性质

JChem

• Acid pKa: 11.750581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1261036
• LogD (pH = 7.4): 2.4968615
• Log P: 2.5040598
• 摩尔折射率: 103.9281 cm^3
• 极化性: 36.099358 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.81
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3