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

• ChemBase编号: 728161
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C1(C(=O)NC(=O)N1)(c1ncccc1)C1CCN(Cc2c(ccc(c2)C)O)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)Cc1cc(C)ccc1O)c1ccccn1
• InChI: InChI=1S/C21H24N4O3/c1-14-5-6-17(26)15(12-14)13-25-10-7-16(8-11-25)21(18-4-2-3-9-22-18)19(27)23-20(28)24-21/h2-6,9,12,16,26H,7-8,10-11,13H2,1H3,(H2,23,24,27,28)
• InChIKey: ZXXLNHLSXLCZOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl}-5-(pyridin-2-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl}-5-(pyridin-2-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(2-hydroxy-5-methylbenzyl)piperidin-4-yl]-5-pyridin-2-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 8.501894
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0999693
• LogD (pH = 7.4): 0.42361182
• Log P: 1.2999392
• 摩尔折射率: 104.7436 cm^3
• 极化性: 40.454155 Å^3
• 极化表面积: 94.56 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: 3
• Log P: 1.34
• LOG S: -2.54
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 4