3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-(1-propylpiperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 455910
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)CCC)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CCCN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H31N3O4/c1-5-11-23-12-9-16(10-13-23)21(2)19(25)24(20(26)22-21)14-15-7-6-8-17(27-3)18(15)28-4/h6-8,16H,5,9-14H2,1-4H3,(H,22,26)
• InChIKey: HSHYWXPJVNCWEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-(1-propylpiperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-(1-propylpiperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-(2,3-dimethoxybenzyl)-5-methyl-5-(1-propyl-4-piperidinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.530093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1120685
• LogD (pH = 7.4): 0.35036713
• Log P: 2.1940455
• 摩尔折射率: 107.4821 cm^3
• 极化性: 41.80214 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.78
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3