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

• ChemBase编号: 315492
• 分子式: C25H27F2N3O4
• 平均质量: 471.4963864
• 单一同位素质量: 471.1969628
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(cc2)F)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C25H27F2N3O4/c1-34-15-14-30-23(32)25(28-24(30)33,16-17-2-6-20(26)7-3-17)19-10-12-29(13-11-19)22(31)18-4-8-21(27)9-5-18/h2-9,19H,10-16H2,1H3,(H,28,33)
• InChIKey: RDDUUACQAUPLMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.591902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8814044
• LogD (pH = 7.4): 2.8811324
• Log P: 2.8814082
• 摩尔折射率: 121.7075 cm^3
• 极化性: 45.946526 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: 1.35
• LOG S: -4.93
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6