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

• ChemBase编号: 393986
• 分子式: C22H28F3N3O2
• 平均质量: 423.4718296
• 单一同位素质量: 423.21336181
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(C(F)(F)F)cccc2)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H28F3N3O2/c1-4-21(19(29)28(13-15(2)3)20(30)26-21)17-9-11-27(12-10-17)14-16-7-5-6-8-18(16)22(23,24)25/h5-8,17H,2,4,9-14H2,1,3H3,(H,26,30)
• InChIKey: JMIPRCHZDNNLKD-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-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-ethyl-3-(2-methyl-2-propen-1-yl)-5-{1-[2-(trifluoromethyl)benzyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.99966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.612401
• LogD (pH = 7.4): 3.3660548
• Log P: 4.0050397
• 摩尔折射率: 109.2255 cm^3
• 极化性: 41.221645 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.77
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5