1-(2,6-dimethylpyridin-4-yl)-4-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazine

• ChemBase编号: 731852
• 分子式: C21H23FN6O
• 平均质量: 394.4453232
• 单一同位素质量: 394.19173761
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C21H23FN6O/c1-15-11-18(12-16(2)23-15)26-7-9-27(10-8-26)21(29)20-14-28(25-24-20)13-17-5-3-4-6-19(17)22/h3-6,11-12,14H,7-10,13H2,1-2H3
• InChIKey: VXAZZFUAGBJXAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.44315192
• LogD (pH = 7.4): 0.7424827
• Log P: 2.3545556
• 摩尔折射率: 120.2219 cm^3
• 极化性: 40.153206 Å^3
• 极化表面积: 67.15 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: 1.69
• LOG S: -5.24
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4