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

• ChemBase编号: 414721
• 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(CC1)CCC(C)C)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)CCC(C)C
• InChI: InChI=1S/C24H37N3O4/c1-18(2)8-11-26-12-9-20(10-13-26)24(17-19-6-5-7-21(16-19)31-4)22(28)27(14-15-30-3)23(29)25-24/h5-7,16,18,20H,8-15,17H2,1-4H3,(H,25,29)
• InChIKey: LTOAOWDHEHSSSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6207075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4329659
• LogD (pH = 7.4): 0.7990284
• Log P: 2.9681823
• 摩尔折射率: 121.2184 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: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.77
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7