[1-({1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase编号: 417996
• 分子式: C14H20N6OS2
• 平均质量: 352.4782
• 单一同位素质量: 352.11400129
• SMILES: c1(nc(sc1)SC)C(=O)N1CCC(Cn2nnc(c2)CN)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC(CC1)Cn1nnc(c1)CN
• InChI: InChI=1S/C14H20N6OS2/c1-22-14-16-12(9-23-14)13(21)19-4-2-10(3-5-19)7-20-8-11(6-15)17-18-20/h8-10H,2-7,15H2,1H3
• InChIKey: WRVNZXMYRWESIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-({1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methanamine
• 别名: ({1-[(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4124817
• LogD (pH = 7.4): 0.25260106
• Log P: 1.1530563
• 摩尔折射率: 103.549 cm^3
• 极化性: 35.07241 Å^3
• 极化表面积: 89.93 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: 1
• Log P: -0.6
• LOG S: -2.56
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5