4-(4,4-difluoropiperidine-1-carbonyl)-6-ethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 463468
• 分子式: C13H16F2N2O2
• 平均质量: 270.2751464
• 单一同位素质量: 270.1179842
• SMILES: c1(C(=O)N2CCC(CC2)(F)F)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C13H16F2N2O2/c1-2-10-7-9(8-11(18)16-10)12(19)17-5-3-13(14,15)4-6-17/h7-8H,2-6H2,1H3,(H,16,18)
• InChIKey: FMZJWOAULSAHCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4,4-difluoropiperidine-1-carbonyl)-6-ethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-(4,4-difluoropiperidine-1-carbonyl)-6-ethyl-1H-pyridin-2-one
• 别名: 4-[(4,4-difluoropiperidin-1-yl)carbonyl]-6-ethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.937922
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8866416
• LogD (pH = 7.4): 0.8865329
• Log P: 0.8866444
• 摩尔折射率: 67.6058 cm^3
• 极化性: 24.712265 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.56
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2