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

• ChemBase编号: 511830
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(CC(C)(C)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C24H37N3O4/c1-23(2,3)17-26-11-9-19(10-12-26)24(16-18-7-6-8-20(15-18)31-5)21(28)27(13-14-30-4)22(29)25-24/h6-8,15,19H,9-14,16-17H2,1-5H3,(H,25,29)
• InChIKey: WDIDHJBLBAXKCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.618186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36574498
• LogD (pH = 7.4): 1.0220474
• Log P: 2.9795682
• 摩尔折射率: 120.9385 cm^3
• 极化性: 47.33452 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: 2.17
• LOG S: -3.55
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7