1-(3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(propylsulfanyl)ethan-1-one

• ChemBase编号: 738064
• 分子式: C14H25N5OS
• 平均质量: 311.4462
• 单一同位素质量: 311.17798145
• SMILES: n1nc(cn1CC1CN(C(=O)CSCCC)CCC1)CN
• Canonical SMILES: CCCSCC(=O)N1CCCC(C1)Cn1nnc(c1)CN
• InChI: InChI=1S/C14H25N5OS/c1-2-6-21-11-14(20)18-5-3-4-12(8-18)9-19-10-13(7-15)16-17-19/h10,12H,2-9,11,15H2,1H3
• InChIKey: IPWUDSBTUCNDER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(propylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(3-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(propylsulfanyl)ethanone
• 别名: 1-[1-({1-[(propylthio)acetyl]piperidin-3-yl}methyl)-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): -2.1930616
• LogD (pH = 7.4): -0.5279721
• Log P: 0.37245533
• 摩尔折射率: 97.5131 cm^3
• 极化性: 33.435886 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -1.77
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 7