1-(1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase编号: 314700
• 分子式: C20H24F2N4O2
• 平均质量: 390.4269664
• 单一同位素质量: 390.18673247
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1nnn(c1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C20H24F2N4O2/c1-13(2)9-19(27)14-5-4-8-25(10-14)20(28)18-12-26(24-23-18)11-15-16(21)6-3-7-17(15)22/h3,6-7,12-14H,4-5,8-11H2,1-2H3
• InChIKey: VDHNXWCKHGIAQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.704717
• LogD (pH = 7.4): 3.704717
• Log P: 3.704717
• 摩尔折射率: 112.4191 cm^3
• 极化性: 37.665844 Å^3
• 极化表面积: 68.09 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: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.33
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5