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

• ChemBase编号: 458422
• 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(Cc2cc(ccc2)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccc(c1)C)Cn1cncn1
• InChI: InChI=1S/C20H27N7/c1-3-27-19(13-26-15-21-14-22-26)23-24-20(27)18-7-9-25(10-8-18)12-17-6-4-5-16(2)11-17/h4-6,11,14-15,18H,3,7-10,12-13H2,1-2H3
• InChIKey: WVKSEBZSXAZHQX-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-[(3-methylphenyl)methyl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylphenyl)methyl]piperidine
• 别名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-methylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2836545
• LogD (pH = 7.4): 0.3563074
• Log P: 1.8613732
• 摩尔折射率: 120.7122 cm^3
• 极化性: 40.27061 Å^3
• 极化表面积: 64.66 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: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.33
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6