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

• ChemBase编号: 752871
• 分子式: C16H23N5OS2
• 平均质量: 365.51672
• 单一同位素质量: 365.13440238
• SMILES: n1nc(cn1CC1CN(C(=O)c2sc(cc2)SCC)CCC1)CN
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1CCCC(C1)Cn1nnc(c1)CN
• InChI: InChI=1S/C16H23N5OS2/c1-2-23-15-6-5-14(24-15)16(22)20-7-3-4-12(9-20)10-21-11-13(8-17)18-19-21/h5-6,11-12H,2-4,7-10,17H2,1H3
• InChIKey: LDNFRTFRLRTGKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7678896
• LogD (pH = 7.4): 0.8971998
• Log P: 1.7976272
• 摩尔折射率: 109.9881 cm^3
• 极化性: 37.815742 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.67
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6