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

• ChemBase编号: 478389
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(Cc2cn(nc2)c2ccccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCc1ccccc1)C1CCN(CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C26H29N5O2/c32-24-26(29-25(33)28-24,14-11-20-7-3-1-4-8-20)22-12-15-30(16-13-22)18-21-17-27-31(19-21)23-9-5-2-6-10-23/h1-10,17,19,22H,11-16,18H2,(H2,28,29,32,33)
• InChIKey: OLQGXKNILDHGJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.184197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0880256
• LogD (pH = 7.4): 2.8553581
• Log P: 3.5930953
• 摩尔折射率: 127.9681 cm^3
• 极化性: 49.7434 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 3.19
• LOG S: -5.46
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7