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

• ChemBase编号: 445558
• 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(CC1)CCCc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C28H37N3O4/c1-34-19-18-31-26(32)28(29-27(31)33,21-23-10-6-12-25(20-23)35-2)24-13-16-30(17-14-24)15-7-11-22-8-4-3-5-9-22/h3-6,8-10,12,20,24H,7,11,13-19,21H2,1-2H3,(H,29,33)
• InChIKey: FOPISDFAAWJGOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.472019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48777092
• LogD (pH = 7.4): 1.9125862
• Log P: 3.8149672
• 摩尔折射率: 136.7648 cm^3
• 极化性: 53.16479 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.84
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9