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

• ChemBase编号: 755637
• 分子式: C18H20F3N3O3
• 平均质量: 383.3649096
• 单一同位素质量: 383.14567618
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)Cc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)C1CCN(CC1)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O3/c1-17(15(26)22-16(27)23-17)12-5-7-24(8-6-12)14(25)10-11-3-2-4-13(9-11)18(19,20)21/h2-4,9,12H,5-8,10H2,1H3,(H2,22,23,26,27)
• InChIKey: PTFPUIXNYJIQGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.179433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6209822
• LogD (pH = 7.4): 1.6202784
• Log P: 1.6209912
• 摩尔折射率: 90.7406 cm^3
• 极化性: 33.990723 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.52
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3