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

• ChemBase编号: 463106
• 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(CC(c2ccccc2)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)CC(c1ccccc1)C
• InChI: InChI=1S/C28H37N3O4/c1-21(23-9-5-4-6-10-23)20-30-14-12-24(13-15-30)28(19-22-8-7-11-25(18-22)35-3)26(32)31(16-17-34-2)27(33)29-28/h4-11,18,21,24H,12-17,19-20H2,1-3H3,(H,29,33)
• InChIKey: UWGPBFWTGNLDCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.511401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38492158
• LogD (pH = 7.4): 1.7612642
• Log P: 3.7353714
• 摩尔折射率: 136.6354 cm^3
• 极化性: 53.163193 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.5
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8