5-{1-[(2E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 319067
• 分子式: C26H27F2N3O3
• 平均质量: 467.5076864
• 单一同位素质量: 467.20204818
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)/C=C/c2c(F)cccc2F)CC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)C(=O)/C=C/c1c(F)cccc1F
• InChI: InChI=1S/C26H27F2N3O3/c27-21-9-4-10-22(28)20(21)11-12-23(32)31-16-13-19(14-17-31)26(24(33)29-25(34)30-26)15-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-12,19H,5,8,13-17H2,(H2,29,30,33,34)/b12-11+
• InChIKey: KMBLXAYWYLEZHV-VAWYXSNFSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2E)-3-(2,6-difluorophenyl)-2-propenoyl]-4-piperidinyl}-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.174625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0990925
• LogD (pH = 7.4): 4.0983815
• Log P: 4.0991025
• 摩尔折射率: 124.715 cm^3
• 极化性: 47.00452 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: 3.68
• LOG S: -6.95
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7