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

• ChemBase编号: 402546
• 分子式: C25H26F3N3O3
• 平均质量: 473.4874496
• 单一同位素质量: 473.19262637
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(C(=O)Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCc1ccccc1)C1CCN(CC1)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H26F3N3O3/c26-25(27,28)20-8-4-7-18(15-20)16-21(32)31-13-10-19(11-14-31)24(22(33)29-23(34)30-24)12-9-17-5-2-1-3-6-17/h1-8,15,19H,9-14,16H2,(H2,29,30,33,34)
• InChIKey: XLQZJFCGVOKDHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.179851
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7218773
• LogD (pH = 7.4): 3.721174
• Log P: 3.7218862
• 摩尔折射率: 119.9606 cm^3
• 极化性: 45.255024 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 4.57
• LOG S: -6.47
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6