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

• ChemBase编号: 529181
• 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(CC1)(c1ccc(cc1)F)O)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C1CC(=O)N1CCC(CC1)(O)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H22FN3O4/c1-20-14(16(24)21(2)17(20)25)11-15(23)22-9-7-18(26,8-10-22)12-3-5-13(19)6-4-12/h3-6,14,26H,7-11H2,1-2H3
• InChIKey: RSTIOHIFTCFNAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.761199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32650322
• LogD (pH = 7.4): -0.3265033
• Log P: -0.32650313
• 摩尔折射率: 91.4273 cm^3
• 极化性: 35.00374 Å^3
• 极化表面积: 81.16 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: 4
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.74
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3