3-(but-2-yn-1-yl)-5-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 327962
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2c(n(nc2)C)C)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C26H33N5O2/c1-4-5-15-31-24(32)26(28-25(31)33,14-11-21-9-7-6-8-10-21)23-12-16-30(17-13-23)19-22-18-27-29(3)20(22)2/h6-10,18,23H,11-17,19H2,1-3H3,(H,28,33)
• InChIKey: NLPLOKYQNONHQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-{1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.390543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73652875
• LogD (pH = 7.4): 2.5097778
• Log P: 3.4228873
• 摩尔折射率: 141.6372 cm^3
• 极化性: 49.263527 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -6.13
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8