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

• ChemBase编号: 354910
• 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)C(CC)C)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cccc(c1OC)OC)C
• InChI: InChI=1S/C23H33N3O5/c1-6-15(2)20(27)25-12-10-17(11-13-25)23(3)21(28)26(22(29)24-23)14-16-8-7-9-18(30-4)19(16)31-5/h7-9,15,17H,6,10-14H2,1-5H3,(H,24,29)
• InChIKey: VUVOYCWYNHDHQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-[1-(2-methylbutanoyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-[1-(2-methylbutanoyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(2,3-dimethoxybenzyl)-5-methyl-5-[1-(2-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): 2.2296994
• LogD (pH = 7.4): 2.2296636
• Log P: 2.2297003
• 摩尔折射率: 116.2831 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: 1.42
• LOG S: -4.56
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4