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

• ChemBase编号: 356433
• 分子式: C23H25ClFN3O2
• 平均质量: 429.9149032
• 单一同位素质量: 429.16193296
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(Cc2c(F)cccc2Cl)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCc1ccccc1)C1CCN(CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C23H25ClFN3O2/c24-19-7-4-8-20(25)18(19)15-28-13-10-17(11-14-28)23(21(29)26-22(30)27-23)12-9-16-5-2-1-3-6-16/h1-8,17H,9-15H2,(H2,26,27,29,30)
• InChIKey: TUZUFNARAYTXSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.63761
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5165865
• LogD (pH = 7.4): 4.024444
• Log P: 4.2540236
• 摩尔折射率: 114.6276 cm^3
• 极化性: 44.215786 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: 3.99
• LOG S: -4.84
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6