5-[(3-fluorophenyl)methyl]-5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-3-(2-methylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 418864
• 分子式: C24H32FN5O2
• 平均质量: 441.5415832
• 单一同位素质量: 441.25400351
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2cn(nc2)C)CC1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C24H32FN5O2/c1-17(2)14-30-22(31)24(27-23(30)32,12-18-5-4-6-21(25)11-18)20-7-9-29(10-8-20)16-19-13-26-28(3)15-19/h4-6,11,13,15,17,20H,7-10,12,14,16H2,1-3H3,(H,27,32)
• InChIKey: SJQLEDMYYGFUJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-fluorophenyl)methyl]-5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-3-(2-methylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(3-fluorobenzyl)-3-isobutyl-5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.815735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6183526
• LogD (pH = 7.4): 2.384002
• Log P: 3.1012492
• 摩尔折射率: 132.7661 cm^3
• 极化性: 46.433125 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.37
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6