5-[(2-fluorophenyl)methyl]-5-(1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 373376
• 分子式: C26H26FN5O3
• 平均质量: 475.5147432
• 单一同位素质量: 475.20196794
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(F)cccc1)C1CCN(Cc2ccc(Oc3ncccn3)cc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1F)C1CCN(CC1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C26H26FN5O3/c27-22-5-2-1-4-19(22)16-26(23(33)30-24(34)31-26)20-10-14-32(15-11-20)17-18-6-8-21(9-7-18)35-25-28-12-3-13-29-25/h1-9,12-13,20H,10-11,14-17H2,(H2,30,31,33,34)
• InChIKey: HISUIZLJDFLAHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-fluorophenyl)methyl]-5-(1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-fluorophenyl)methyl]-5-(1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-(2-fluorobenzyl)-5-{1-[4-(2-pyrimidinyloxy)benzyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.658004
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7403075
• LogD (pH = 7.4): 2.5071177
• Log P: 3.2764306
• 摩尔折射率: 128.0729 cm^3
• 极化性: 49.048294 Å^3
• 极化表面积: 96.45 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: 6
• 质子供体: 2
• Log P: 2.39
• LOG S: -4.29
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7