3-[(4-fluorophenyl)methyl]-5-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

• ChemBase编号: 418979
• 分子式: C25H28FN3O5
• 平均质量: 469.5053232
• 单一同位素质量: 469.20129923
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)COc2c(OC)cccc2)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H28FN3O5/c1-25(23(31)29(24(32)27-25)15-17-7-9-19(26)10-8-17)18-11-13-28(14-12-18)22(30)16-34-21-6-4-3-5-20(21)33-2/h3-10,18H,11-16H2,1-2H3,(H,27,32)
• InChIKey: FXDYZUWXYXKGRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-5-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-5-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• 别名: 3-(4-fluorobenzyl)-5-{1-[(2-methoxyphenoxy)acetyl]-4-piperidinyl}-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.627596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3588831
• LogD (pH = 7.4): 2.358632
• Log P: 2.3588862
• 摩尔折射率: 122.196 cm^3
• 极化性: 47.118317 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 2.46
• LOG S: -5.05
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6