5-ethyl-5-{1-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]piperidin-4-yl}-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 343333
• 分子式: C23H28FN3O3
• 平均质量: 413.4851232
• 单一同位素质量: 413.21146999
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C(=C/c2ccccc2)/F)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)/C(=C/c1ccccc1)/F
• InChI: InChI=1S/C23H28FN3O3/c1-4-23(21(29)27(15-16(2)3)22(30)25-23)18-10-12-26(13-11-18)20(28)19(24)14-17-8-6-5-7-9-17/h5-9,14,18H,2,4,10-13,15H2,1,3H3,(H,25,30)/b19-14-
• InChIKey: DURQWLKWFMTTKH-RGEXLXHISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.019992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9166527
• LogD (pH = 7.4): 2.916551
• Log P: 2.916654
• 摩尔折射率: 113.5295 cm^3
• 极化性: 43.10786 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: 3.79
• LOG S: -5.4
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5