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

• ChemBase编号: 382229
• 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)Cc1cn(nc1)C
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)Cc1cnn(c1)C)C1CCNCC1
• InChI: InChI=1S/C20H24FN5O2/c1-25-12-15(11-23-25)13-26-18(27)20(24-19(26)28,16-6-8-22-9-7-16)10-14-2-4-17(21)5-3-14/h2-5,11-12,16,22H,6-10,13H2,1H3,(H,24,28)
• InChIKey: OTKJZBLUXTUJTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.826477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7472516
• LogD (pH = 7.4): -1.076674
• Log P: 1.0475823
• 摩尔折射率: 113.7272 cm^3
• 极化性: 39.09534 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.38
• LOG S: -3.19
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5