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

• ChemBase编号: 716161
• 分子式: C18H22FN3O4
• 平均质量: 363.3833832
• 单一同位素质量: 363.15943442
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCC(Oc2c(F)cccc2)CC1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1F)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C18H22FN3O4/c1-20-14(17(24)21(2)18(20)25)11-16(23)22-9-7-12(8-10-22)26-15-6-4-3-5-13(15)19/h3-6,12,14H,7-11H2,1-2H3
• InChIKey: CROCMHIPJUCTII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185012
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3594066
• LogD (pH = 7.4): 0.3594066
• Log P: 0.35940665
• 摩尔折射率: 91.185 cm^3
• 极化性: 35.063393 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.17
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4