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

• ChemBase编号: 367304
• 分子式: C25H29FN4O3
• 平均质量: 452.5211632
• 单一同位素质量: 452.22236903
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)C(C)(C)C)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C1CCN(CC1)C(=O)C(C)(C)C)c1cccnc1
• InChI: InChI=1S/C25H29FN4O3/c1-24(2,3)21(31)29-13-10-18(11-14-29)25(19-5-4-12-27-15-19)22(32)30(23(33)28-25)16-17-6-8-20(26)9-7-17/h4-9,12,15,18H,10-11,13-14,16H2,1-3H3,(H,28,33)
• InChIKey: MGNPIPQXGSGTHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.348367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8919141
• LogD (pH = 7.4): 2.9479165
• Log P: 2.9491832
• 摩尔折射率: 121.1802 cm^3
• 极化性: 46.659267 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -5.17
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5