5-[(2-chlorophenyl)methyl]-5-{1-[4-(morpholin-4-yl)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 392027
• 分子式: C26H29ClN4O4
• 平均质量: 496.98586
• 单一同位素质量: 496.18773311
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(Cl)cccc1)C1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C26H29ClN4O4/c27-22-4-2-1-3-19(22)17-26(24(33)28-25(34)29-26)20-9-11-31(12-10-20)23(32)18-5-7-21(8-6-18)30-13-15-35-16-14-30/h1-8,20H,9-17H2,(H2,28,29,33,34)
• InChIKey: ZGXJMNHEWDFOGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-5-{1-[4-(morpholin-4-yl)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-5-{1-[4-(morpholin-4-yl)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-5-{1-[4-(4-morpholinyl)benzoyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.882891
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9128726
• LogD (pH = 7.4): 2.9114819
• Log P: 2.9128919
• 摩尔折射率: 133.6424 cm^3
• 极化性: 50.675903 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: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -5.38
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5