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

• ChemBase编号: 320854
• 分子式: C25H28F3N3O4
• 平均质量: 491.5027296
• 单一同位素质量: 491.20319105
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C25H28F3N3O4/c1-30-22(32)24(29-23(30)33,15-18-4-3-5-21(14-18)34-2)19-10-12-31(13-11-19)16-17-6-8-20(9-7-17)35-25(26,27)28/h3-9,14,19H,10-13,15-16H2,1-2H3,(H,29,33)
• InChIKey: PULYRIPZXIYVNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.370452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7949922
• LogD (pH = 7.4): 3.5629148
• Log P: 4.5598245
• 摩尔折射率: 119.4356 cm^3
• 极化性: 46.957993 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.24
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6