3-[(2,3-dimethoxyphenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 337741
• 分子式: C26H31N3O6
• 平均质量: 481.54084
• 单一同位素质量: 481.22128573
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(cc2)OC)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C26H31N3O6/c1-26(19-12-14-28(15-13-19)23(30)17-8-10-20(33-2)11-9-17)24(31)29(25(32)27-26)16-18-6-5-7-21(34-3)22(18)35-4/h5-11,19H,12-16H2,1-4H3,(H,27,32)
• InChIKey: YKDCKTBNQJROIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dimethoxyphenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-[(2,3-dimethoxyphenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• 别名: 3-(2,3-dimethoxybenzyl)-5-[1-(4-methoxybenzoyl)-4-piperidinyl]-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.141528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2381115
• LogD (pH = 7.4): 2.238035
• Log P: 2.2381127
• 摩尔折射率: 129.6144 cm^3
• 极化性: 49.72865 Å^3
• 极化表面积: 97.41 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: 2.09
• LOG S: -5.4
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 4