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

• ChemBase编号: 544525
• 分子式: C24H28FN3O4S
• 平均质量: 473.5602232
• 单一同位素质量: 473.17845561
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)Cc2sccc2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)Cc1cccs1
• InChI: InChI=1S/C24H28FN3O4S/c1-32-12-11-28-22(30)24(26-23(28)31,16-17-4-2-5-19(25)14-17)18-7-9-27(10-8-18)21(29)15-20-6-3-13-33-20/h2-6,13-14,18H,7-12,15-16H2,1H3,(H,26,31)
• InChIKey: UYNWKEFYERDLPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.722199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6317503
• LogD (pH = 7.4): 2.6315486
• Log P: 2.631753
• 摩尔折射率: 122.4324 cm^3
• 极化性: 46.973404 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -5.17
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7