5-[(2-fluorophenyl)methyl]-5-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 393732
• 分子式: C19H21FN4O2S
• 平均质量: 388.4590432
• 单一同位素质量: 388.13692515
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(F)cccc1)C1CCN(Cc2nccs2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1F)C1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C19H21FN4O2S/c20-15-4-2-1-3-13(15)11-19(17(25)22-18(26)23-19)14-5-8-24(9-6-14)12-16-21-7-10-27-16/h1-4,7,10,14H,5-6,8-9,11-12H2,(H2,22,23,25,26)
• InChIKey: RGXDWRPKWRKFTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.5955105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3418511
• LogD (pH = 7.4): 1.7607812
• Log P: 1.9373692
• 摩尔折射率: 99.7572 cm^3
• 极化性: 38.33605 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -3.16
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5