(1-{1-[5-(ethylsulfanyl)thiophene-2-carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine

• ChemBase编号: 557806
• 分子式: C15H21N5OS2
• 平均质量: 351.49014
• 单一同位素质量: 351.11875232
• SMILES: n1n(cc(n1)CN)C1CCN(C(=O)c2sc(cc2)SCC)CC1
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1CCC(CC1)n1nnc(c1)CN
• InChI: InChI=1S/C15H21N5OS2/c1-2-22-14-4-3-13(23-14)15(21)19-7-5-12(6-8-19)20-10-11(9-16)17-18-20/h3-4,10,12H,2,5-9,16H2,1H3
• InChIKey: UGNIENJEGBWJOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[5-(ethylsulfanyl)thiophene-2-carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine
• IUPAC传统名: (1-{1-[5-(ethylsulfanyl)thiophene-2-carbonyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methanamine
• 别名: 1-[1-(1-{[5-(ethylthio)-2-thienyl]carbonyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2684511
• LogD (pH = 7.4): 0.39714625
• Log P: 1.2954698
• 摩尔折射率: 105.2689 cm^3
• 极化性: 35.981255 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.92
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5