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

• ChemBase编号: 395288
• 分子式: C26H28FN5O2
• 平均质量: 461.5312232
• 单一同位素质量: 461.22270338
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(Cc2c(n[nH]c2)c2ccc(cc2)F)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCc1ccccc1)C1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C26H28FN5O2/c27-22-8-6-19(7-9-22)23-20(16-28-31-23)17-32-14-11-21(12-15-32)26(24(33)29-25(34)30-26)13-10-18-4-2-1-3-5-18/h1-9,16,21H,10-15,17H2,(H,28,31)(H2,29,30,33,34)
• InChIKey: QBHCXFQIYACLIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.192865
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0633184
• LogD (pH = 7.4): 2.80243
• Log P: 3.826176
• 摩尔折射率: 128.2744 cm^3
• 极化性: 50.065376 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: 3.22
• LOG S: -4.88
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7