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

• ChemBase编号: 660621
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(cc2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(cc1)C)Cn1cncc1
• InChI: InChI=1S/C21H28N6/c1-3-27-20(15-26-13-10-22-16-26)23-24-21(27)19-8-11-25(12-9-19)14-18-6-4-17(2)5-7-18/h4-7,10,13,16,19H,3,8-9,11-12,14-15H2,1-2H3
• InChIKey: VWDQKTAZAMRCTD-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-[(4-methylphenyl)methyl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methylphenyl)methyl]piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-methylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3866721
• LogD (pH = 7.4): 0.75278693
• Log P: 2.2252388
• 摩尔折射率: 110.4862 cm^3
• 极化性: 41.16142 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