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

• ChemBase编号: 402420
• 分子式: C20H23FN4O2S
• 平均质量: 402.4856232
• 单一同位素质量: 402.15257522
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2nccs2)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C20H23FN4O2S/c1-20(15-6-9-24(10-7-15)13-17-22-8-11-28-17)18(26)25(19(27)23-20)12-14-2-4-16(21)5-3-14/h2-5,8,11,15H,6-7,9-10,12-13H2,1H3,(H,23,27)
• InChIKey: HZJJMHHGYHQBPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.613886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57667696
• LogD (pH = 7.4): 2.0355368
• Log P: 2.229192
• 摩尔折射率: 104.6475 cm^3
• 极化性: 40.164272 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 2.07
• LOG S: -4.37
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5