5-{1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl}-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 515112
• 分子式: C23H31ClN4O4
• 平均质量: 462.96964
• 单一同位素质量: 462.20338317
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c(Cl)cccc2)CC1)C)CCN1CCOCC1
• Canonical SMILES: O=C1NC(C(=O)N1CCN1CCOCC1)(C)C1CCN(CC1)C(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C23H31ClN4O4/c1-23(21(30)28(22(31)25-23)11-10-26-12-14-32-15-13-26)18-6-8-27(9-7-18)20(29)16-17-4-2-3-5-19(17)24/h2-5,18H,6-16H2,1H3,(H,25,31)
• InChIKey: DDESYJGMDAYCAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl}-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl}-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(2-chlorophenyl)acetyl]-4-piperidinyl}-5-methyl-3-[2-(4-morpholinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.200921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6743579
• LogD (pH = 7.4): 1.3497139
• Log P: 1.3710076
• 摩尔折射率: 121.562 cm^3
• 极化性: 47.222355 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 2.55
• LOG S: -3.58
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6