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

• ChemBase编号: 331889
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1(c(nnc1C1CCN(Cc2c(C)cccc2)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccccc1C)Cn1cncc1
• InChI: InChI=1S/C20H26N6/c1-16-5-3-4-6-18(16)13-25-10-7-17(8-11-25)20-23-22-19(24(20)2)14-26-12-9-21-15-26/h3-6,9,12,15,17H,7-8,10-11,13-14H2,1-2H3
• InChIKey: ZLCDWVATNABGRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(2-methylphenyl)methyl]piperidine
• IUPAC传统名: 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(2-methylphenyl)methyl]piperidine
• 别名: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -1.8859142
• LogD (pH = 7.4): 0.14328364
• Log P: 1.8684309
• 摩尔折射率: 105.7376 cm^3
• 极化性: 39.318947 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.32
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5