1-[(3-methoxyphenyl)methyl]-4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazine

• ChemBase编号: 711241
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCN(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C23H27N5O2/c1-18-6-3-4-8-20(18)16-28-17-22(24-25-28)23(29)27-12-10-26(11-13-27)15-19-7-5-9-21(14-19)30-2/h3-9,14,17H,10-13,15-16H2,1-2H3
• InChIKey: WJGJFSUTBGUKQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazine
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazine
• 别名: 1-(3-methoxybenzyl)-4-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4787478
• LogD (pH = 7.4): 3.3214805
• Log P: 3.3558886
• 摩尔折射率: 128.5979 cm^3
• 极化性: 44.33511 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.98
• LOG S: -2.86
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5