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

• ChemBase编号: 844741
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(Cc2c(C)cccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ccccc1C)Cn1ccnc1C
• InChI: InChI=1S/C21H28N6/c1-16-7-4-5-8-18(16)13-26-11-6-9-19(14-26)21-24-23-20(25(21)3)15-27-12-10-22-17(27)2/h4-5,7-8,10,12,19H,6,9,11,13-15H2,1-3H3
• InChIKey: GKGLOJJOLHAHDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1841407
• LogD (pH = 7.4): 0.023083434
• Log P: 2.147403
• 摩尔折射率: 110.0243 cm^3
• 极化性: 41.083405 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: 2.02
• LOG S: -2.58
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5