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

• ChemBase编号: 538079
• 分子式: C18H23F2N3O2
• 平均质量: 351.3909264
• 单一同位素质量: 351.17583343
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCNCC1)CCCF
• Canonical SMILES: FCCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCNCC1
• InChI: InChI=1S/C18H23F2N3O2/c19-7-2-10-23-16(24)18(22-17(23)25,14-5-8-21-9-6-14)12-13-3-1-4-15(20)11-13/h1,3-4,11,14,21H,2,5-10,12H2,(H,22,25)
• InChIKey: ODYPZATWYJXMIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.698301
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6385182
• LogD (pH = 7.4): -0.96760774
• Log P: 1.1032511
• 摩尔折射率: 89.6768 cm^3
• 极化性: 34.353012 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.69
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5