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

• ChemBase编号: 328431
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(cc2)OC)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C26H33N3O5/c1-26(20-12-14-28(15-13-20)16-18-8-10-21(32-2)11-9-18)24(30)29(25(31)27-26)17-19-6-5-7-22(33-3)23(19)34-4/h5-11,20H,12-17H2,1-4H3,(H,27,31)
• InChIKey: QESCPPZFLFPMCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.371905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.031897526
• LogD (pH = 7.4): 1.788063
• Log P: 2.8815172
• 摩尔折射率: 129.2853 cm^3
• 极化性: 50.223694 Å^3
• 极化表面积: 80.34 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: 3.16
• LOG S: -4.48
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5