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

• ChemBase编号: 440747
• 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(Cc2ccc(cc2)CC)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)Cc1ccc(cc1)CC
• InChI: InChI=1S/C28H37N3O4/c1-4-21-8-10-22(11-9-21)20-30-14-12-24(13-15-30)28(19-23-6-5-7-25(18-23)35-3)26(32)31(16-17-34-2)27(33)29-28/h5-11,18,24H,4,12-17,19-20H2,1-3H3,(H,29,33)
• InChIKey: WNKKNFPXJILISO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.483824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98845905
• LogD (pH = 7.4): 2.6821733
• Log P: 4.039727
• 摩尔折射率: 137.051 cm^3
• 极化性: 53.160122 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: 3.3
• LOG S: -4.79
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7