4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(1,3-thiazol-4-ylmethyl)piperidine

• ChemBase编号: 443313
• 分子式: C12H17N5S
• 平均质量: 263.36188
• 单一同位素质量: 263.12046657
• SMILES: c1(n(cnn1)C)C1CCN(Cc2ncsc2)CC1
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)Cc1cscn1
• InChI: InChI=1S/C12H17N5S/c1-16-8-14-15-12(16)10-2-4-17(5-3-10)6-11-7-18-9-13-11/h7-10H,2-6H2,1H3
• InChIKey: CSZGBLZLUJTDAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(1,3-thiazol-4-ylmethyl)piperidine
• IUPAC传统名: 4-(4-methyl-1,2,4-triazol-3-yl)-1-(1,3-thiazol-4-ylmethyl)piperidine
• 别名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(1,3-thiazol-4-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2896748
• LogD (pH = 7.4): 0.05490067
• Log P: 0.19242854
• 摩尔折射率: 73.5915 cm^3
• 极化性: 27.183382 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: -0.36
• LOG S: -1.12
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3