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

• ChemBase编号: 658641
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCNCC1)Cc1c(F)cccc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1ccccc1F)(C1CCNCC1)c1cccnc1
• InChI: InChI=1S/C20H21FN4O2/c21-17-6-2-1-4-14(17)13-25-18(26)20(24-19(25)27,15-7-10-22-11-8-15)16-5-3-9-23-12-16/h1-6,9,12,15,22H,7-8,10-11,13H2,(H,24,27)
• InChIKey: UGKVOADWLLMEMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.716183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7384562
• LogD (pH = 7.4): -1.0094028
• Log P: 0.95559007
• 摩尔折射率: 97.9119 cm^3
• 极化性: 37.75886 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.85
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4