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

• ChemBase编号: 656792
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccc(F)cc1)C1CCNCC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCNCC1
• InChI: InChI=1S/C18H24FN3O3/c1-25-11-10-22-16(23)18(21-17(22)24,14-6-8-20-9-7-14)12-13-2-4-15(19)5-3-13/h2-5,14,20H,6-12H2,1H3,(H,21,24)
• InChIKey: VVFKPYAHBGKBDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.957149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9464959
• LogD (pH = 7.4): -1.2761654
• Log P: 0.8745943
• 摩尔折射率: 91.2547 cm^3
• 极化性: 35.31861 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.13
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6