3-[(4-fluorophenyl)methyl]-5-methyl-5-[1-(pyridine-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 331673
• 分子式: C22H23FN4O3
• 平均质量: 410.4414232
• 单一同位素质量: 410.17541884
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ncccc2)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C22H23FN4O3/c1-22(16-9-12-26(13-10-16)19(28)18-4-2-3-11-24-18)20(29)27(21(30)25-22)14-15-5-7-17(23)8-6-15/h2-8,11,16H,9-10,12-14H2,1H3,(H,25,30)
• InChIKey: OAWUZVRAWAFOGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-5-methyl-5-[1-(pyridine-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-5-methyl-5-[1-(pyridine-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(4-fluorobenzyl)-5-methyl-5-[1-(2-pyridinylcarbonyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.623424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0219874
• LogD (pH = 7.4): 2.0217495
• Log P: 2.0220063
• 摩尔折射率: 107.9123 cm^3
• 极化性: 40.962536 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -5.83
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4