4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[3-(methylsulfanyl)propyl]piperidine

• ChemBase编号: 391834
• 分子式: C16H26N6S
• 平均质量: 334.48284
• 单一同位素质量: 334.19396586
• SMILES: n1(c(nnc1C1CCN(CC1)CCCSC)Cn1cncc1)C
• Canonical SMILES: CSCCCN1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C16H26N6S/c1-20-15(12-22-10-6-17-13-22)18-19-16(20)14-4-8-21(9-5-14)7-3-11-23-2/h6,10,13-14H,3-5,7-9,11-12H2,1-2H3
• InChIKey: LIUUTUDFUBNINZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.118178
• LogD (pH = 7.4): -1.0916924
• Log P: 0.6387727
• 摩尔折射率: 97.9211 cm^3
• 极化性: 36.548935 Å^3
• 极化表面积: 51.77 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: 0
• Log P: 1.07
• LOG S: -1.54
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7