2-(1-{[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)pyridine

• ChemBase编号: 463343
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: c1(nnn(c1)CC1CCN(Cc2nccs2)CC1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1nnn(c1)CC1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C17H20N6S/c1-2-6-18-15(3-1)16-12-23(21-20-16)11-14-4-8-22(9-5-14)13-17-19-7-10-24-17/h1-3,6-7,10,12,14H,4-5,8-9,11,13H2
• InChIKey: JEXKWLBKGXHMGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)pyridine
• IUPAC传统名: 2-(1-{[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)pyridine
• 别名: 2-(1-{[1-(1,3-thiazol-2-ylmethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.34259138
• LogD (pH = 7.4): 1.900127
• Log P: 2.1653228
• 摩尔折射率: 104.9708 cm^3
• 极化性: 37.29888 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 1.26
• LOG S: -1.75
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5