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

• ChemBase编号: 394372
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1(c(nnc1C1CCN(Cc2c(C)cccc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccccc1C)Cn1cncc1
• InChI: InChI=1S/C21H28N6/c1-3-27-20(15-26-13-10-22-16-26)23-24-21(27)18-8-11-25(12-9-18)14-19-7-5-4-6-17(19)2/h4-7,10,13,16,18H,3,8-9,11-12,14-15H2,1-2H3
• InChIKey: NWKODIYDOPBQOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5282025
• LogD (pH = 7.4): 0.5019119
• Log P: 2.2252388
• 摩尔折射率: 110.4862 cm^3
• 极化性: 41.161682 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.87
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6