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

• ChemBase编号: 500973
• 分子式: C24H31FN4O4
• 平均质量: 458.5257432
• 单一同位素质量: 458.23293371
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C(=C/c2ccccc2)/F)CC1)C)CCN1CCOCC1
• Canonical SMILES: O=C1NC(C(=O)N1CCN1CCOCC1)(C)C1CCN(CC1)C(=O)/C(=C/c1ccccc1)/F
• InChI: InChI=1S/C24H31FN4O4/c1-24(22(31)29(23(32)26-24)12-11-27-13-15-33-16-14-27)19-7-9-28(10-8-19)21(30)20(25)17-18-5-3-2-4-6-18/h2-6,17,19H,7-16H2,1H3,(H,26,32)/b20-17-
• InChIKey: RUDBSPDRDJTAME-JZJYNLBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 122.6544 cm^3
• 极化性: 46.721016 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.038843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52301425
• LogD (pH = 7.4): 1.1983392
• Log P: 1.2196646

Provided by Chembridge

• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.95