5-[(2-chlorophenyl)methyl]-5-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 438966
• 分子式: C24H26ClN3O5
• 平均质量: 471.93334
• 单一同位素质量: 471.15609863
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(Cl)cccc1)C1CCN(C(=O)c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCC(CC1)C1(NC(=O)NC1=O)Cc1ccccc1Cl
• InChI: InChI=1S/C24H26ClN3O5/c1-32-19-9-5-7-17(20(19)33-2)21(29)28-12-10-16(11-13-28)24(22(30)26-23(31)27-24)14-15-6-3-4-8-18(15)25/h3-9,16H,10-14H2,1-2H3,(H2,26,27,30,31)
• InChIKey: CGIQTYKAEQEEAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-5-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-5-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-5-[1-(2,3-dimethoxybenzoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.817055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7079852
• LogD (pH = 7.4): 2.7063656
• Log P: 2.708006
• 摩尔折射率: 123.0657 cm^3
• 极化性: 47.26963 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -4.95
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 4