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

• ChemBase编号: 371996
• 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)(Cc1cc(F)ccc1)C1CCN(C(=O)c2c(ccc(c2)F)F)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C25H26F3N3O4/c1-35-12-11-31-23(33)25(29-24(31)34,15-16-3-2-4-18(26)13-16)17-7-9-30(10-8-17)22(32)20-14-19(27)5-6-21(20)28/h2-6,13-14,17H,7-12,15H2,1H3,(H,29,34)
• InChIKey: SBNDOBHOAVMZBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.884154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0240924
• LogD (pH = 7.4): 3.0227044
• Log P: 3.02411
• 摩尔折射率: 121.9239 cm^3
• 极化性: 45.7158 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: -6.05
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6