5-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

• ChemBase编号: 401904
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2ccc(F)cc2)CC1)C
• Canonical SMILES: O=C1NC(=O)NC1(C)C1CCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3O2/c1-16(14(21)18-15(22)19-16)12-6-8-20(9-7-12)10-11-2-4-13(17)5-3-11/h2-5,12H,6-10H2,1H3,(H2,18,19,21,22)
• InChIKey: UAWVGODAFDVXRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• 别名: 5-[1-(4-fluorobenzyl)-4-piperidinyl]-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.187669
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0433699
• LogD (pH = 7.4): 0.7293148
• Log P: 1.5490836
• 摩尔折射率: 80.6028 cm^3
• 极化性: 30.92557 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.33
• LOG S: -2.42
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3