3-[(4-fluorophenyl)methyl]-5-[1-(furan-2-carbonyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 505794
• 分子式: C21H22FN3O4
• 平均质量: 399.4154832
• 单一同位素质量: 399.15943442
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2occc2)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C21H22FN3O4/c1-21(15-8-10-24(11-9-15)18(26)17-3-2-12-29-17)19(27)25(20(28)23-21)13-14-4-6-16(22)7-5-14/h2-7,12,15H,8-11,13H2,1H3,(H,23,28)
• InChIKey: YCIYUDBFRJRCCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-5-[1-(furan-2-carbonyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-5-[1-(furan-2-carbonyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• 别名: 3-(4-fluorobenzyl)-5-[1-(2-furoyl)-4-piperidinyl]-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.490888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9140707
• LogD (pH = 7.4): 1.913727
• Log P: 1.9140751
• 摩尔折射率: 102.8321 cm^3
• 极化性: 38.776985 Å^3
• 极化表面积: 82.86 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: 1
• Log P: 1.53
• LOG S: -5.49
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4