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

• ChemBase编号: 318347
• 分子式: C23H33N3O5
• 平均质量: 431.52522
• 单一同位素质量: 431.24202117
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CC(C)C)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)CC(C)C
• InChI: InChI=1S/C23H33N3O5/c1-15(2)13-19(27)25-11-9-17(10-12-25)23(3)21(28)26(22(29)24-23)14-16-7-6-8-18(30-4)20(16)31-5/h6-8,15,17H,9-14H2,1-5H3,(H,24,29)
• InChIKey: UKGCPWAIMJTDHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.466708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9737325
• LogD (pH = 7.4): 1.9736964
• Log P: 1.9737332
• 摩尔折射率: 116.2572 cm^3
• 极化性: 45.19316 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -4.93
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4