5-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 611352
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCN(Cc2oc(c(c2)C)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)Cc1oc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C20H24N4O3/c1-13-10-17(27-14(13)2)12-24-8-5-15(6-9-24)20(16-4-3-7-21-11-16)18(25)22-19(26)23-20/h3-4,7,10-11,15H,5-6,8-9,12H2,1-2H3,(H2,22,23,25,26)
• InChIKey: FYOVPDKZFZSSEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[(4,5-dimethyl-2-furyl)methyl]piperidin-4-yl}-5-pyridin-3-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.766827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4408354
• LogD (pH = 7.4): 0.3614206
• Log P: 1.1651348
• 摩尔折射率: 100.6753 cm^3
• 极化性: 38.49313 Å^3
• 极化表面积: 87.47 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: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.33
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 4