3-[(2-fluoro-5-methylphenyl)methyl]-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 671440
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCC)Cc1c(ccc(c1)C)F
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1cc(C)ccc1F)C1CCNCC1
• InChI: InChI=1S/C19H26FN3O2/c1-3-8-19(15-6-9-21-10-7-15)17(24)23(18(25)22-19)12-14-11-13(2)4-5-16(14)20/h4-5,11,15,21H,3,6-10,12H2,1-2H3,(H,22,25)
• InChIKey: WWOBVIPRXHRHBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluoro-5-methylphenyl)methyl]-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 3-[(2-fluoro-5-methylphenyl)methyl]-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• 别名: 3-(2-fluoro-5-methylbenzyl)-5-piperidin-4-yl-5-propylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.1318035
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3508774
• LogD (pH = 7.4): 0.3192701
• Log P: 2.5454628
• 摩尔折射率: 94.371 cm^3
• 极化性: 36.35135 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 3.27
• LOG S: -4.53
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5