5-{1-[2-(3,5-difluorophenyl)acetyl]piperidin-4-yl}-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 384530
• 分子式: C22H27F2N3O3
• 平均质量: 419.4648864
• 单一同位素质量: 419.20204818
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cc(cc(c2)F)F)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C22H27F2N3O3/c1-4-22(20(29)27(13-14(2)3)21(30)25-22)16-5-7-26(8-6-16)19(28)11-15-9-17(23)12-18(24)10-15/h9-10,12,16H,2,4-8,11,13H2,1,3H3,(H,25,30)
• InChIKey: HAOBEQKQFCTUFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.316519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7493556
• LogD (pH = 7.4): 2.749304
• Log P: 2.7493563
• 摩尔折射率: 108.0651 cm^3
• 极化性: 41.144142 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.25
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5