5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 400379
• 分子式: C23H27FN4O4S
• 平均质量: 474.5482832
• 单一同位素质量: 474.17370458
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2ncsc2)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)C(=O)Cc1cscn1
• InChI: InChI=1S/C23H27FN4O4S/c1-32-11-10-28-21(30)23(26-22(28)31,13-16-2-4-18(24)5-3-16)17-6-8-27(9-7-17)20(29)12-19-14-33-15-25-19/h2-5,14-15,17H,6-13H2,1H3,(H,26,31)
• InChIKey: FFZFMHSUPYJQGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(4-fluorobenzyl)-3-(2-methoxyethyl)-5-[1-(1,3-thiazol-4-ylacetyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.493332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.763311
• LogD (pH = 7.4): 1.7631661
• Log P: 1.7635148
• 摩尔折射率: 120.3789 cm^3
• 极化性: 46.14041 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.67
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 7