4-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-1-[(3-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 347166
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C20H24FN5O2/c21-16-6-4-5-15(11-16)12-24-9-10-25(14-19(24)27)20(28)18-13-26(23-22-18)17-7-2-1-3-8-17/h4-6,11,13,17H,1-3,7-10,12,14H2
• InChIKey: UITODXYATPXYHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402046
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3173862
• LogD (pH = 7.4): 2.3173862
• Log P: 2.3173862
• 摩尔折射率: 113.3926 cm^3
• 极化性: 38.359756 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: 2.74
• LOG S: -3.54
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4