5-[(4-fluorophenyl)methyl]-5-(piperidin-4-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 714670
• 分子式: C21H24FN3O2S
• 平均质量: 401.4975632
• 单一同位素质量: 401.15732624
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccc(F)cc1)C1CCNCC1)CCc1sccc1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)CCc1cccs1)C1CCNCC1
• InChI: InChI=1S/C21H24FN3O2S/c22-17-5-3-15(4-6-17)14-21(16-7-10-23-11-8-16)19(26)25(20(27)24-21)12-9-18-2-1-13-28-18/h1-6,13,16,23H,7-12,14H2,(H,24,27)
• InChIKey: XHYIFGVPYMUSDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-5-(piperidin-4-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-5-(piperidin-4-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-(4-fluorobenzyl)-5-piperidin-4-yl-3-[2-(2-thienyl)ethyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.945364
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.026493644
• LogD (pH = 7.4): 0.6968055
• Log P: 2.8489947
• 摩尔折射率: 106.5791 cm^3
• 极化性: 41.008865 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: 3.48
• LOG S: -5.1
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6