5-{1-[(2-chloro-6-fluorophenyl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl}piperidin-2-one

• ChemBase编号: 460021
• 分子式: C19H22ClFN4O2
• 平均质量: 392.8549832
• 单一同位素质量: 392.14153186
• SMILES: n1c(n(nc1C1CCOCC1)Cc1c(Cl)cccc1F)C1CNC(=O)CC1
• Canonical SMILES: O=C1CCC(CN1)c1nc(nn1Cc1c(F)cccc1Cl)C1CCOCC1
• InChI: InChI=1S/C19H22ClFN4O2/c20-15-2-1-3-16(21)14(15)11-25-19(13-4-5-17(26)22-10-13)23-18(24-25)12-6-8-27-9-7-12/h1-3,12-13H,4-11H2,(H,22,26)
• InChIKey: UGFICECJNZCNOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-chloro-6-fluorophenyl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl}piperidin-2-one
• IUPAC传统名: 5-{2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl}piperidin-2-one
• 别名: 5-[1-(2-chloro-6-fluorobenzyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.941452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.587962
• LogD (pH = 7.4): 2.5880013
• Log P: 2.588003
• 摩尔折射率: 111.8862 cm^3
• 极化性: 38.03279 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 0.34
• LOG S: -3.66
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4