5-{2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-1,3-dimethylimidazolidine-2,4-dione

• ChemBase编号: 558083
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CC=C(c2ccc(cc2)F)CC1)C)C
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C18H20FN3O3/c1-20-15(17(24)21(2)18(20)25)11-16(23)22-9-7-13(8-10-22)12-3-5-14(19)6-4-12/h3-7,15H,8-11H2,1-2H3
• InChIKey: LCWAJSHSEKYDQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-1,3-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}-1,3-dimethylimidazolidine-2,4-dione
• 别名: 5-{2-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-2-oxoethyl}-1,3-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 14.177782
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8674459
• LogD (pH = 7.4): 0.8674459
• Log P: 0.86744595
• 摩尔折射率: 90.6824 cm^3
• 极化性: 34.156803 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.24
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3