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

• ChemBase编号: 318298
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(F)cccc1)C1CCNCC1)C
• Canonical SMILES: O=C1NC(C(=O)N1C)(Cc1ccccc1F)C1CCNCC1
• InChI: InChI=1S/C16H20FN3O2/c1-20-14(21)16(19-15(20)22,12-6-8-18-9-7-12)10-11-4-2-3-5-13(11)17/h2-5,12,18H,6-10H2,1H3,(H,19,22)
• InChIKey: FLVYSJNFEOTKEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.949864
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8995155
• LogD (pH = 7.4): -1.229131
• Log P: 0.9153275
• 摩尔折射率: 80.2112 cm^3
• 极化性: 30.927248 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: 1.61
• LOG S: -2.8
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3