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

• ChemBase编号: 756786
• 分子式: C19H32N8
• 平均质量: 372.51098
• 单一同位素质量: 372.27499306
• SMILES: c1(n(c(nn1)C1CCN(C2CCN(CC2)CC)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C1CCN(CC1)CC
• InChI: InChI=1S/C19H32N8/c1-3-24-9-7-17(8-10-24)25-11-5-16(6-12-25)19-23-22-18(27(19)4-2)13-26-15-20-14-21-26/h14-17H,3-13H2,1-2H3
• InChIKey: BXIXWYZYJHKTCQ-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-(1-ethylpiperidin-4-yl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-ethylpiperidin-4-yl)piperidine
• 别名: 1'-ethyl-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: 0
• LogD (pH = 5.5): -5.1886153
• LogD (pH = 7.4): -2.547305
• Log P: 0.007092776
• 摩尔折射率: 121.2581 cm^3
• 极化性: 40.767708 Å^3
• 极化表面积: 67.9 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: 6
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.73
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6