2-(4-{4-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 509564
• 分子式: C21H22FN5O3
• 平均质量: 411.4294832
• 单一同位素质量: 411.17066781
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2c(C(=O)N)cccn2)CC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccc(cc1)F)C1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C21H22FN5O3/c22-15-5-3-13(4-6-15)12-21(19(29)25-20(30)26-21)14-7-10-27(11-8-14)18-16(17(23)28)2-1-9-24-18/h1-6,9,14H,7-8,10-12H2,(H2,23,28)(H2,25,26,29,30)
• InChIKey: NICNYTUNLOCZEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(4-{4-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)pyridine-3-carboxamide
• 别名: 2-{4-[4-(4-fluorobenzyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 9.8625
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4495792
• LogD (pH = 7.4): 1.5957255
• Log P: 1.5994825
• 摩尔折射率: 108.3427 cm^3
• 极化性: 40.291065 Å^3
• 极化表面积: 117.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.23
• LOG S: -3.25
• 极化表面积: 117.42 Å^2
• 可自由旋转的化学键: 5