5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 451503
• 分子式: C21H26F3N3O2
• 平均质量: 409.4452496
• 单一同位素质量: 409.19771175
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(c(ccc2F)F)F)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C21H26F3N3O2/c1-4-21(19(28)27(11-13(2)3)20(29)25-21)14-7-9-26(10-8-14)12-15-16(22)5-6-17(23)18(15)24/h5-6,14H,2,4,7-12H2,1,3H3,(H,25,29)
• InChIKey: QDQBZHHDCUAPEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-ethyl-3-(2-methyl-2-propen-1-yl)-5-[1-(2,3,6-trifluorobenzyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.049333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3477135
• LogD (pH = 7.4): 3.4781978
• Log P: 3.5552971
• 摩尔折射率: 103.901 cm^3
• 极化性: 39.306595 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.48
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5