3-[(4-fluorophenyl)methyl]-5-methyl-5-(1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 539751
• 分子式: C27H28FN5O3
• 平均质量: 489.5413232
• 单一同位素质量: 489.217618
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(Oc3ncccn3)cc2)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: O=C1N(Cc2ccc(cc2)F)C(=O)NC1(C)C1CCN(CC1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C27H28FN5O3/c1-27(24(34)33(26(35)31-27)18-20-3-7-22(28)8-4-20)21-11-15-32(16-12-21)17-19-5-9-23(10-6-19)36-25-29-13-2-14-30-25/h2-10,13-14,21H,11-12,15-18H2,1H3,(H,31,35)
• InChIKey: ZBGMFODYCQULPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-5-methyl-5-(1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-5-methyl-5-(1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-(4-fluorobenzyl)-5-methyl-5-{1-[4-(2-pyrimidinyloxy)benzyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.925085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97399116
• LogD (pH = 7.4): 2.740301
• Log P: 3.7527957
• 摩尔折射率: 132.9632 cm^3
• 极化性: 50.882553 Å^3
• 极化表面积: 87.66 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: 1
• Log P: 3.37
• LOG S: -5.55
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7