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

• ChemBase编号: 413966
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCc1ccccc1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C20H27N7/c1-2-27-19(14-26-16-21-15-22-26)23-24-20(27)18-9-12-25(13-10-18)11-8-17-6-4-3-5-7-17/h3-7,15-16,18H,2,8-14H2,1H3
• InChIKey: WIVCZCZXTRTHLB-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-(2-phenylethyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6121609
• LogD (pH = 7.4): -0.06783765
• Log P: 1.636613
• 摩尔折射率: 120.426 cm^3
• 极化性: 40.27364 Å^3
• 极化表面积: 64.66 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.38
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 7