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

• ChemBase编号: 746402
• 分子式: C22H20F2N4O2
• 平均质量: 410.4166064
• 单一同位素质量: 410.15543234
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccc1)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C22H20F2N4O2/c23-18-9-4-10-19(24)17(18)13-28-14-20(25-26-28)22(30)27-11-5-8-16(12-27)21(29)15-6-2-1-3-7-15/h1-4,6-7,9-10,14,16H,5,8,11-13H2
• InChIKey: FFWKWLFBFOYXLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.389387
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6972067
• LogD (pH = 7.4): 3.697207
• Log P: 3.697207
• 摩尔折射率: 118.9086 cm^3
• 极化性: 39.83804 Å^3
• 极化表面积: 68.09 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: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.72
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5