4-{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: 494110
• 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)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccccc1C)Cn1ccnc1C
• InChI: InChI=1S/C21H28N6/c1-16-6-4-5-7-19(16)14-26-11-8-18(9-12-26)21-24-23-20(25(21)3)15-27-13-10-22-17(27)2/h4-7,10,13,18H,8-9,11-12,14-15H2,1-3H3
• InChIKey: ZXWSSJFQKOOSAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{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: 4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-[(2-methylphenyl)methyl]piperidine
• 别名: 1-(2-methylbenzyl)-4-{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): -2.242369
• LogD (pH = 7.4): 0.10532208
• Log P: 1.9914956
• 摩尔折射率: 110.1783 cm^3
• 极化性: 41.0837 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: 1.92
• LOG S: -2.49
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5