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

• ChemBase编号: 432671
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccc(F)cc1)C1CCNCC1)CCc1c[nH]nc1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)CCc1c[nH]nc1)C1CCNCC1
• InChI: InChI=1S/C20H24FN5O2/c21-17-3-1-14(2-4-17)11-20(16-5-8-22-9-6-16)18(27)26(19(28)25-20)10-7-15-12-23-24-13-15/h1-4,12-13,16,22H,5-11H2,(H,23,24)(H,25,28)
• InChIKey: IEZCJUYSVSSEHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-5-(piperidin-4-yl)-3-[2-(1H-pyrazol-4-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-5-(piperidin-4-yl)-3-[2-(1H-pyrazol-4-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-(4-fluorobenzyl)-5-piperidin-4-yl-3-[2-(1H-pyrazol-4-yl)ethyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.856627
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5823326
• LogD (pH = 7.4): -0.91174895
• Log P: 1.2204874
• 摩尔折射率: 103.2662 cm^3
• 极化性: 39.17505 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.9
• LOG S: -3.63
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6