1-{[1-(3-chloro-4-fluorophenyl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidin-2-one

• ChemBase编号: 448599
• 分子式: C18H20ClFN4O2
• 平均质量: 378.8284032
• 单一同位素质量: 378.1258818
• SMILES: c1(n(nc(n1)C1COCC1)c1cc(c(cc1)F)Cl)CN1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCN1Cc1nc(nn1c1ccc(c(c1)Cl)F)C1COCC1
• InChI: InChI=1S/C18H20ClFN4O2/c19-14-9-13(4-5-15(14)20)24-16(10-23-7-2-1-3-17(23)25)21-18(22-24)12-6-8-26-11-12/h4-5,9,12H,1-3,6-8,10-11H2
• InChIKey: NZZNFHJTUJPCMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3-chloro-4-fluorophenyl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-{[2-(3-chloro-4-fluorophenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl}piperidin-2-one
• 别名: 1-{[1-(3-chloro-4-fluorophenyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5905676
• LogD (pH = 7.4): 2.5905764
• Log P: 2.5905764
• 摩尔折射率: 96.8723 cm^3
• 极化性: 36.94058 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.05
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4