3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 366671
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cn(nc2)c2ccccc2)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C28H33N5O3/c1-28(26(34)32(27(35)30-28)17-12-21-8-10-25(36-2)11-9-21)23-13-15-31(16-14-23)19-22-18-29-33(20-22)24-6-4-3-5-7-24/h3-11,18,20,23H,12-17,19H2,1-2H3,(H,30,35)
• InChIKey: PYONDPWZZKQWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.345982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0324244
• LogD (pH = 7.4): 2.8030803
• Log P: 3.5713394
• 摩尔折射率: 139.4756 cm^3
• 极化性: 54.09782 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: 3.73
• LOG S: -6.37
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7