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

• ChemBase编号: 416941
• 分子式: C26H28F3N3O3
• 平均质量: 487.5140296
• 单一同位素质量: 487.20827643
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C26H28F3N3O3/c1-25(23(33)32(24(34)30-25)21-14-18-4-2-3-5-19(18)15-21)20-10-12-31(13-11-20)16-17-6-8-22(9-7-17)35-26(27,28)29/h2-9,20-21H,10-16H2,1H3,(H,30,34)
• InChIKey: MOQMZTNFFLMECD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.606745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3821323
• LogD (pH = 7.4): 4.147073
• Log P: 5.1739593
• 摩尔折射率: 120.7008 cm^3
• 极化性: 47.34511 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -6.78
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5