1-methyl-4-{5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}piperidine

• ChemBase编号: 494646
• 分子式: C17H28N6S
• 平均质量: 348.50942
• 单一同位素质量: 348.20961593
• SMILES: c1(n(nc(n1)CCSC)C1CCN(CC1)C)C(n1c(ncc1)C)C
• Canonical SMILES: CSCCc1nn(c(n1)C(n1ccnc1C)C)C1CCN(CC1)C
• InChI: InChI=1S/C17H28N6S/c1-13(22-11-8-18-14(22)2)17-19-16(7-12-24-4)20-23(17)15-5-9-21(3)10-6-15/h8,11,13,15H,5-7,9-10,12H2,1-4H3
• InChIKey: GXOWDVVXBQIOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}piperidine
• IUPAC传统名: 1-methyl-4-{5-[1-(2-methylimidazol-1-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}piperidine
• 别名: 1-methyl-4-{5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}piperidine

理论计算性质

Provided by Chembridge

• Log P: 1.24
• LOG S: -1.79
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 112.0179 cm^3
• 极化性: 38.30008 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1964514
• LogD (pH = 7.4): 0.43460807
• Log P: 1.8956697