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

• ChemBase编号: 476334
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCC(Cc2c(F)cccc2)CC1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1F)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C19H24FN3O3/c1-21-16(18(25)22(2)19(21)26)12-17(24)23-9-7-13(8-10-23)11-14-5-3-4-6-15(14)20/h3-6,13,16H,7-12H2,1-2H3
• InChIKey: GVBIZDQDEHSNNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185296
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4229532
• LogD (pH = 7.4): 1.4229532
• Log P: 1.4229534
• 摩尔折射率: 94.5874 cm^3
• 极化性: 36.094723 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.89
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4