5-{1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl}-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 410532
• 分子式: C23H30ClFN4O4
• 平均质量: 480.9601032
• 单一同位素质量: 480.19396136
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c(F)cccc2Cl)CC1)C)CCN1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(C)NC(=O)N(C1=O)CCN1CCOCC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C23H30ClFN4O4/c1-23(21(31)29(22(32)26-23)10-9-27-11-13-33-14-12-27)16-5-7-28(8-6-16)20(30)15-17-18(24)3-2-4-19(17)25/h2-4,16H,5-15H2,1H3,(H,26,32)
• InChIKey: PPJIRECFTWIEOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl}-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl}-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(2-chloro-6-fluorophenyl)acetyl]-4-piperidinyl}-5-methyl-3-[2-(4-morpholinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.867693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81705844
• LogD (pH = 7.4): 1.4923357
• Log P: 1.5137095
• 摩尔折射率: 121.7784 cm^3
• 极化性: 46.963696 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: 2.69
• LOG S: -3.83
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6