5-benzyl-5-{1-[1-(morpholin-4-yl)cyclohexanecarbonyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 484848
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)C2(N3CCOCC3)CCCCC2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)C(=O)C1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C26H36N4O4/c31-22-26(28-24(33)27-22,19-20-7-3-1-4-8-20)21-9-13-29(14-10-21)23(32)25(11-5-2-6-12-25)30-15-17-34-18-16-30/h1,3-4,7-8,21H,2,5-6,9-19H2,(H2,27,28,31,33)
• InChIKey: PAYXRXHHORUYMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-{1-[1-(morpholin-4-yl)cyclohexanecarbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-{1-[1-(morpholin-4-yl)cyclohexanecarbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-benzyl-5-(1-{[1-(4-morpholinyl)cyclohexyl]carbonyl}-4-piperidinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.175969
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.73929256
• LogD (pH = 7.4): 2.1142128
• Log P: 2.265545
• 摩尔折射率: 128.2215 cm^3
• 极化性: 50.107758 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -2.68
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5