1-(2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 453129
• 分子式: C20H25F2N3O3
• 平均质量: 393.4276064
• 单一同位素质量: 393.18639812
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C20H25F2N3O3/c1-20(2)18(27)23-19(28)25(20)12-17(26)24-10-4-5-13(11-24)8-9-14-15(21)6-3-7-16(14)22/h3,6-7,13H,4-5,8-12H2,1-2H3,(H,23,27,28)
• InChIKey: GKNXQIAGOLFZML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 1-(2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• 别名: 1-(2-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-5,5-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.144607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.417053
• LogD (pH = 7.4): 2.4162903
• Log P: 2.4170628
• 摩尔折射率: 99.1936 cm^3
• 极化性: 37.6771 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.75
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5