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

• ChemBase编号: 859496
• 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(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C23H27N5O2/c1-18-7-3-4-8-19(18)16-28-17-21(24-25-28)23(29)27-13-11-26(12-14-27)15-20-9-5-6-10-22(20)30-2/h3-10,17H,11-16H2,1-2H3
• InChIKey: YIORARQIUKUSHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazine
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-4-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazine
• 别名: 1-(2-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): 2.5940862
• LogD (pH = 7.4): 3.3304825
• Log P: 3.3558886
• 摩尔折射率: 128.5979 cm^3
• 极化性: 44.33532 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: -3.03
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5