5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 525539
• 分子式: C26H31FN4O3
• 平均质量: 466.5477432
• 单一同位素质量: 466.23801909
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)CC(C)(C)C)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C1CCN(CC1)C(=O)CC(C)(C)C)c1cccnc1
• InChI: InChI=1S/C26H31FN4O3/c1-25(2,3)15-22(32)30-13-10-19(11-14-30)26(20-5-4-12-28-16-20)23(33)31(24(34)29-26)17-18-6-8-21(27)9-7-18/h4-9,12,16,19H,10-11,13-15,17H2,1-3H3,(H,29,34)
• InChIKey: VREYVVJJBJGBCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(3,3-dimethylbutanoyl)-4-piperidinyl]-3-(4-fluorobenzyl)-5-(3-pyridinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.394895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8245497
• LogD (pH = 7.4): 2.8806
• Log P: 2.8818176
• 摩尔折射率: 125.7294 cm^3
• 极化性: 48.494183 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -6.31
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6