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

• ChemBase编号: 357594
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCNCC1)C(CC)CC
• Canonical SMILES: CCC(N1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCNCC1)CC
• InChI: InChI=1S/C20H28ClN3O2/c1-3-16(4-2)24-18(25)20(23-19(24)26,15-9-11-22-12-10-15)13-14-7-5-6-8-17(14)21/h5-8,15-16,22H,3-4,9-13H2,1-2H3,(H,23,26)
• InChIKey: JLKFJMQBUBGVEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.094481
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.38023636
• LogD (pH = 7.4): 1.0504146
• Log P: 3.2578225
• 摩尔折射率: 103.015 cm^3
• 极化性: 40.467865 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.09
• LOG S: -5.45
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6