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

• ChemBase编号: 567896
• 分子式: C21H26F2N6O2
• 平均质量: 432.4669464
• 单一同位素质量: 432.20853054
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)N1CCC(CC1)(N1CCCCC1)C(=O)N
• InChI: InChI=1S/C21H26F2N6O2/c22-16-5-4-6-17(23)15(16)13-29-14-18(25-26-29)19(30)27-11-7-21(8-12-27,20(24)31)28-9-2-1-3-10-28/h4-6,14H,1-3,7-13H2,(H2,24,31)
• InChIKey: OWLCRZSUHOULCU-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}-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.475105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.94023657
• LogD (pH = 7.4): 0.81928074
• Log P: 1.4903098
• 摩尔折射率: 122.4033 cm^3
• 极化性: 41.472107 Å^3
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.94
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 5