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

• ChemBase编号: 401107
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(c(cc2C)C)C)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C28H37N3O4/c1-18-14-20(3)22(15-19(18)2)16-30-12-10-23(11-13-30)28(4)26(32)31(27(33)29-28)17-21-8-7-9-24(34-5)25(21)35-6/h7-9,14-15,23H,10-13,16-17H2,1-6H3,(H,29,33)
• InChIKey: ZHCWBTRKPQLPMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.487572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3160008
• LogD (pH = 7.4): 2.8408759
• Log P: 4.5794525
• 摩尔折射率: 137.9457 cm^3
• 极化性: 52.989525 Å^3
• 极化表面积: 71.11 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: 4.64
• LOG S: -5.88
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5