5-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 386345
• 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)(Cc1cc(OC)ccc1)C1CCN(Cc2cc(c(cc2)C)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C28H37N3O4/c1-20-8-9-23(16-21(20)2)19-30-12-10-24(11-13-30)28(18-22-6-5-7-25(17-22)35-4)26(32)31(14-15-34-3)27(33)29-28/h5-9,16-17,24H,10-15,18-19H2,1-4H3,(H,29,33)
• InChIKey: PSCIWIBIPQXUJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.435126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9874997
• LogD (pH = 7.4): 2.6426585
• Log P: 4.10858
• 摩尔折射率: 137.4912 cm^3
• 极化性: 53.08362 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.85
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7