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

• ChemBase编号: 348173
• 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(Cc2ccc(cc2)C)CCC1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C21H28N6/c1-16-6-8-18(9-7-16)13-26-11-4-5-19(14-26)21-24-23-20(25(21)3)15-27-12-10-22-17(27)2/h6-10,12,19H,4-5,11,13-15H2,1-3H3
• InChIKey: DEAWXDJKEXXDMD-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-[(4-methylphenyl)methyl]piperidine
• IUPAC传统名: 3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-[(4-methylphenyl)methyl]piperidine
• 别名: 1-(4-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): -2.0789757
• LogD (pH = 7.4): 0.27571905
• Log P: 2.147403
• 摩尔折射率: 110.0243 cm^3
• 极化性: 41.083145 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