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

• ChemBase编号: 355417
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: n1(c(nnc1C1CCN(Cc2c(ccc(c2)C)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C)C
• InChI: InChI=1S/C22H30N6/c1-16-5-6-17(2)20(13-16)14-27-10-7-19(8-11-27)22-25-24-21(26(22)4)15-28-12-9-23-18(28)3/h5-6,9,12-13,19H,7-8,10-11,14-15H2,1-4H3
• InChIKey: HOHUETBFMHRDGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-dimethylphenyl)methyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-[(2,5-dimethylphenyl)methyl]-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(2,5-dimethylbenzyl)-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): -1.7656021
• LogD (pH = 7.4): 0.53887177
• Log P: 2.504917
• 摩尔折射率: 115.2195 cm^3
• 极化性: 42.84839 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: 2.38
• LOG S: -2.98
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5