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

• ChemBase编号: 392961
• 分子式: C17H22FN3O3
• 平均质量: 335.3732832
• 单一同位素质量: 335.1645198
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCNCC1)CCO
• Canonical SMILES: OCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCNCC1
• InChI: InChI=1S/C17H22FN3O3/c18-14-3-1-2-12(10-14)11-17(13-4-6-19-7-5-13)15(23)21(8-9-22)16(24)20-17/h1-3,10,13,19,22H,4-9,11H2,(H,20,24)
• InChIKey: JPVMMYXHBVGUSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.910975
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5896153
• LogD (pH = 7.4): -1.919206
• Log P: 0.22033578
• 摩尔折射率: 86.5035 cm^3
• 极化性: 33.41893 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 0.98
• LOG S: -2.48
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5