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

• ChemBase编号: 686449
• 分子式: C19H21FN4O2S
• 平均质量: 388.4590432
• 单一同位素质量: 388.13692515
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccc(F)cc1)C1CCNCC1)Cc1nccs1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)Cc1nccs1)C1CCNCC1
• InChI: InChI=1S/C19H21FN4O2S/c20-15-3-1-13(2-4-15)11-19(14-5-7-21-8-6-14)17(25)24(18(26)23-19)12-16-22-9-10-27-16/h1-4,9-10,14,21H,5-8,11-12H2,(H,23,26)
• InChIKey: DFCJMQLXRSEZNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.6332445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4432094
• LogD (pH = 7.4): -0.7719517
• Log P: 1.2761225
• 摩尔折射率: 99.3592 cm^3
• 极化性: 38.33616 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: 2.8
• LOG S: -4.42
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5