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

• ChemBase编号: 352039
• 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(Cc2cc(C(F)(F)F)ccc2)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H28F3N3O2/c1-4-21(19(29)28(13-15(2)3)20(30)26-21)17-8-10-27(11-9-17)14-16-6-5-7-18(12-16)22(23,24)25/h5-7,12,17H,2,4,8-11,13-14H2,1,3H3,(H,26,30)
• InChIKey: FRWOHJCSPZUJNA-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-{[3-(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-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-ethyl-3-(2-methyl-2-propen-1-yl)-5-{1-[3-(trifluoromethyl)benzyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.586882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7512864
• LogD (pH = 7.4): 3.4763865
• Log P: 4.0050397
• 摩尔折射率: 109.2255 cm^3
• 极化性: 41.221638 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: -5.16
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5