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

• ChemBase编号: 719745
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)C)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)CN1C(=O)NC(C1=O)(C)C1CCNCC1
• InChI: InChI=1S/C18H25N3O4/c1-18(13-4-6-19-7-5-13)16(22)21(17(23)20-18)11-12-8-14(24-2)10-15(9-12)25-3/h8-10,13,19H,4-7,11H2,1-3H3,(H,20,23)
• InChIKey: ZHMZMNLZKUAHGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4039955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2894478
• LogD (pH = 7.4): -1.6194538
• Log P: 0.72449374
• 摩尔折射率: 92.9148 cm^3
• 极化性: 36.29129 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.93
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5