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

• ChemBase编号: 411697
• 分子式: C25H25FN4O2S
• 平均质量: 464.5550032
• 单一同位素质量: 464.16822528
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(F)cccc1)C1CCN(Cc2nc(cs2)c2ccccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1F)C1CCN(CC1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C25H25FN4O2S/c26-20-9-5-4-8-18(20)14-25(23(31)28-24(32)29-25)19-10-12-30(13-11-19)15-22-27-21(16-33-22)17-6-2-1-3-7-17/h1-9,16,19H,10-15H2,(H2,28,29,31,32)
• InChIKey: ZVSHADRIXSBNET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.620751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8900317
• LogD (pH = 7.4): 3.5579915
• Log P: 3.970445
• 摩尔折射率: 124.5214 cm^3
• 极化性: 49.200104 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -5.15
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6