1-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 385972
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C20H26FN3O3/c1-20(2)18(26)22-19(27)24(20)13-17(25)23-11-3-4-15(12-23)6-5-14-7-9-16(21)10-8-14/h7-10,15H,3-6,11-13H2,1-2H3,(H,22,26,27)
• InChIKey: DYKDJVKYJSSGSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 1-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• 别名: 1-(2-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-5,5-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.144607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2743511
• LogD (pH = 7.4): 2.2735884
• Log P: 2.2743607
• 摩尔折射率: 98.9772 cm^3
• 极化性: 37.923336 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.54
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5