5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

• ChemBase编号: 446422
• 分子式: C25H26F3N3O4
• 平均质量: 489.4868496
• 单一同位素质量: 489.18754099
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(F)cccc2F)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C25H26F3N3O4/c1-35-14-13-31-23(33)25(29-24(31)34,15-16-5-7-18(26)8-6-16)17-9-11-30(12-10-17)22(32)21-19(27)3-2-4-20(21)28/h2-8,17H,9-15H2,1H3,(H,29,34)
• InChIKey: PGXSDOQUJPDESQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(2,6-difluorobenzoyl)-4-piperidinyl]-5-(4-fluorobenzyl)-3-(2-methoxyethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.644834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0240793
• LogD (pH = 7.4): 3.021674
• Log P: 3.02411
• 摩尔折射率: 121.9239 cm^3
• 极化性: 45.716805 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -5.1
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6