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

• ChemBase编号: 394724
• 分子式: C21H24FN3O2S
• 平均质量: 401.4975632
• 单一同位素质量: 401.15732624
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(F)cc2)CC1)C)Cc1cscc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1
• InChI: InChI=1S/C21H24FN3O2S/c1-21(19(26)25(20(27)23-21)13-16-8-11-28-14-16)17-6-9-24(10-7-17)12-15-2-4-18(22)5-3-15/h2-5,8,11,14,17H,6-7,9-10,12-13H2,1H3,(H,23,27)
• InChIKey: GUPZVOWIGFAOHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.395325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68521476
• LogD (pH = 7.4): 2.45855
• Log P: 3.2776747
• 摩尔折射率: 107.2179 cm^3
• 极化性: 41.004047 Å^3
• 极化表面积: 52.65 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: 3.37
• LOG S: -5.0
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5