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

• ChemBase编号: 818114
• 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(Cc2nc3c(nc2C)cccc3)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C28H33N5O3/c1-19-25(30-24-7-5-4-6-23(24)29-19)18-32-15-13-21(14-16-32)28(2)26(34)33(27(35)31-28)17-12-20-8-10-22(36-3)11-9-20/h4-11,21H,12-18H2,1-3H3,(H,31,35)
• InChIKey: QEWZCKOFHGUFEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.376851
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8884085
• LogD (pH = 7.4): 2.5794966
• Log P: 3.0241954
• 摩尔折射率: 136.5756 cm^3
• 极化性: 54.5132 Å^3
• 极化表面积: 87.66 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: 6
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.87
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6