1-{1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}ethan-1-one

• ChemBase编号: 824639
• 分子式: C16H17FN4O
• 平均质量: 300.3307832
• 单一同位素质量: 300.1386394
• SMILES: c1(nc(c2ccc(cc2)F)cnn1)N1CC(C(=O)C)CCC1
• Canonical SMILES: CC(=O)C1CCCN(C1)c1nncc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C16H17FN4O/c1-11(22)13-3-2-8-21(10-13)16-19-15(9-18-20-16)12-4-6-14(17)7-5-12/h4-7,9,13H,2-3,8,10H2,1H3
• InChIKey: OKBCLCMQOHFPQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}ethan-1-one
• IUPAC传统名: 1-{1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}ethanone
• 别名: 1-{1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 19.139809
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.591093
• LogD (pH = 7.4): 2.5912151
• Log P: 2.5912166
• 摩尔折射率: 83.7198 cm^3
• 极化性: 31.637094 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.68
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3