5-[(2-fluorophenyl)methyl]-3-(3-methylbut-2-en-1-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 525993
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(F)cccc1)C1CCNCC1)CC=C(C)C
• Canonical SMILES: CC(=CCN1C(=O)NC(C1=O)(Cc1ccccc1F)C1CCNCC1)C
• InChI: InChI=1S/C20H26FN3O2/c1-14(2)9-12-24-18(25)20(23-19(24)26,16-7-10-22-11-8-16)13-15-5-3-4-6-17(15)21/h3-6,9,16,22H,7-8,10-13H2,1-2H3,(H,23,26)
• InChIKey: BCHZUIKGUDCRCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-fluorophenyl)methyl]-3-(3-methylbut-2-en-1-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-fluorophenyl)methyl]-3-(3-methylbut-2-en-1-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-(2-fluorobenzyl)-3-(3-methylbut-2-en-1-yl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.078475
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5382864
• LogD (pH = 7.4): 0.13191003
• Log P: 2.3289838
• 摩尔折射率: 99.3294 cm^3
• 极化性: 38.01979 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: 3.55
• LOG S: -4.85
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5