1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-methyl-4-(2-methylphenyl)piperazine

• ChemBase编号: 457377
• 分子式: C22H23F2N5O
• 平均质量: 411.4477264
• 单一同位素质量: 411.18706682
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)nnn(c1)Cc1c(F)cccc1F
• Canonical SMILES: CC1CN(CCN1C(=O)c1nnn(c1)Cc1c(F)cccc1F)c1ccccc1C
• InChI: InChI=1S/C22H23F2N5O/c1-15-6-3-4-9-21(15)27-10-11-29(16(2)12-27)22(30)20-14-28(26-25-20)13-17-18(23)7-5-8-19(17)24/h3-9,14,16H,10-13H2,1-2H3
• InChIKey: VIVANIHHICQWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-methyl-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-2-methyl-4-(2-methylphenyl)piperazine
• 别名: 1-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-methyl-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.373734
• LogD (pH = 7.4): 4.3820786
• Log P: 4.382186
• 摩尔折射率: 122.8722 cm^3
• 极化性: 40.82026 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -5.4
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4