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

• ChemBase编号: 425931
• 分子式: C26H30ClN3O3
• 平均质量: 467.9877
• 单一同位素质量: 467.19756952
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(Cl)cccc1)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C26H30ClN3O3/c1-25(2,3)19-10-8-17(9-11-19)22(31)30-14-12-20(13-15-30)26(23(32)28-24(33)29-26)16-18-6-4-5-7-21(18)27/h4-11,20H,12-16H2,1-3H3,(H2,28,29,32,33)
• InChIKey: XTYSBWULGMAZAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.881587
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5683866
• LogD (pH = 7.4): 4.5669904
• Log P: 4.5684047
• 摩尔折射率: 128.8052 cm^3
• 极化性: 49.45294 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.78
• LOG S: -6.29
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5