5-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 421016
• 分子式: C21H23FN4O3S
• 平均质量: 430.4957232
• 单一同位素质量: 430.14748984
• SMILES: c1(C(=O)N2CCC(C3(C(=O)NC(=O)N3)Cc3c(F)cccc3)CC2)c(nc(s1)C)C
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1F)C1CCN(CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C21H23FN4O3S/c1-12-17(30-13(2)23-12)18(27)26-9-7-15(8-10-26)21(19(28)24-20(29)25-21)11-14-5-3-4-6-16(14)22/h3-6,15H,7-11H2,1-2H3,(H2,24,25,28,29)
• InChIKey: BBWOEUBJYXNOPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.582658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6075476
• LogD (pH = 7.4): 1.6048616
• Log P: 1.6076728
• 摩尔折射率: 109.5756 cm^3
• 极化性: 41.405403 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -5.07
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4