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

• ChemBase编号: 343408
• 分子式: C22H24FN3O3S
• 平均质量: 429.5076632
• 单一同位素质量: 429.15224086
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cscc2)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C22H24FN3O3S/c1-22(17-6-9-25(10-7-17)19(27)12-16-8-11-30-14-16)20(28)26(21(29)24-22)13-15-2-4-18(23)5-3-15/h2-5,8,11,14,17H,6-7,9-10,12-13H2,1H3,(H,24,29)
• InChIKey: FQRRPNZIGNVAST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.841078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6144338
• LogD (pH = 7.4): 2.6142802
• Log P: 2.614436
• 摩尔折射率: 111.5984 cm^3
• 极化性: 42.5773 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.79
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5