4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(piperidin-4-yl)piperidine

• ChemBase编号: 388258
• 分子式: C17H28N8
• 平均质量: 344.45782
• 单一同位素质量: 344.24369294
• SMILES: c1(n(c(nn1)C1CCN(CC1)C1CCNCC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C1CCNCC1
• InChI: InChI=1S/C17H28N8/c1-2-25-16(11-24-13-19-12-20-24)21-22-17(25)14-5-9-23(10-6-14)15-3-7-18-8-4-15/h12-15,18H,2-11H2,1H3
• InChIKey: OWMGMLIOEXCNMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(piperidin-4-yl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(piperidin-4-yl)piperidine
• 别名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.114731
• LogD (pH = 7.4): -3.9242303
• Log P: -0.7327631
• 摩尔折射率: 111.2148 cm^3
• 极化性: 37.0906 Å^3
• 极化表面积: 76.69 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: 6
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.04
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 5