1-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 400755
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3O3/c17-12-6-4-11(5-7-12)13-3-1-2-8-20(13)15(22)10-19-9-14(21)18-16(19)23/h4-7,13H,1-3,8-10H2,(H,18,21,23)
• InChIKey: GBUTWYSLFZIZTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1-{2-[2-(4-fluorophenyl)-1-piperidinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.617744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66912395
• LogD (pH = 7.4): 0.6665641
• Log P: 0.6691567
• 摩尔折射率: 80.2842 cm^3
• 极化性: 30.681122 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.9
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3