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

• ChemBase编号: 482797
• 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)(Cc1cc(F)ccc1)C1CCNCC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCNCC1
• InChI: InChI=1S/C18H24FN3O3/c1-25-10-9-22-16(23)18(21-17(22)24,14-5-7-20-8-6-14)12-13-3-2-4-15(19)11-13/h2-4,11,14,20H,5-10,12H2,1H3,(H,21,24)
• InChIKey: IJVLFSLKYOFAFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.957158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9464959
• LogD (pH = 7.4): -1.2761654
• Log P: 0.87459594
• 摩尔折射率: 91.2547 cm^3
• 极化性: 35.3186 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