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

• ChemBase编号: 434217
• 分子式: C25H28F3N3O3
• 平均质量: 475.5033296
• 单一同位素质量: 475.20827643
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2c(C(F)(F)F)cccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H28F3N3O3/c1-30-22(32)24(29-23(30)33,15-17-6-5-8-20(14-17)34-2)19-10-12-31(13-11-19)16-18-7-3-4-9-21(18)25(26,27)28/h3-9,14,19H,10-13,15-16H2,1-2H3,(H,29,33)
• InChIKey: HQNPTXRHQYVEHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-methoxyphenyl)methyl]-3-methyl-5-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(3-methoxyphenyl)methyl]-3-methyl-5-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-(3-methoxybenzyl)-3-methyl-5-{1-[2-(trifluoromethyl)benzyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.8331375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6042318
• LogD (pH = 7.4): 3.3593662
• Log P: 4.0065613
• 摩尔折射率: 122.339 cm^3
• 极化性: 46.212765 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.21
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5