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

• ChemBase编号: 476386
• 分子式: C27H30FN5O2
• 平均质量: 475.5578032
• 单一同位素质量: 475.23835345
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c(n[nH]c2)c2ccc(cc2)F)CC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C27H30FN5O2/c28-23-10-8-20(9-11-23)24-21(17-29-32-24)18-33-15-12-22(13-16-33)27(25(34)30-26(35)31-27)14-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-11,17,22H,4,7,12-16,18H2,(H,29,32)(H2,30,31,34,35)
• InChIKey: OSYXPFMVYFSMNE-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-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 5-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.195132
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5078868
• LogD (pH = 7.4): 3.2470047
• Log P: 4.2709184
• 摩尔折射率: 132.8754 cm^3
• 极化性: 51.83101 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.75
• LOG S: -5.15
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 8