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

• ChemBase编号: 572248
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccc(F)cc1)C1CCNCC1)C(CC)CC
• Canonical SMILES: CCC(N1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCNCC1)CC
• InChI: InChI=1S/C20H28FN3O2/c1-3-17(4-2)24-18(25)20(23-19(24)26,15-9-11-22-12-10-15)13-14-5-7-16(21)8-6-14/h5-8,15,17,22H,3-4,9-13H2,1-2H3,(H,23,26)
• InChIKey: FJPLAJIYRYCJCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-3-(pentan-3-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-3-(pentan-3-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-(1-ethylpropyl)-5-(4-fluorobenzyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.108873
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.08110705
• LogD (pH = 7.4): 0.5890638
• Log P: 2.8038304
• 摩尔折射率: 98.4266 cm^3
• 极化性: 38.264793 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.87
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6