1-cyclohexyl-4-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-2-one

• ChemBase编号: 780343
• 分子式: C20H23F2N5O2
• 平均质量: 403.4257264
• 单一同位素质量: 403.18198144
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCCC1)C(=O)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C20H23F2N5O2/c21-16-7-4-8-17(22)15(16)11-26-12-18(23-24-26)20(29)25-9-10-27(19(28)13-25)14-5-2-1-3-6-14/h4,7-8,12,14H,1-3,5-6,9-11,13H2
• InChIKey: FAVWNJBUORKDEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.415527
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.460088
• LogD (pH = 7.4): 2.4600883
• Log P: 2.4600883
• 摩尔折射率: 113.609 cm^3
• 极化性: 38.121048 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.35
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4