5-(1-benzoylpiperidin-4-yl)-3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 393728
• 分子式: C26H28FN3O3
• 平均质量: 449.5172232
• 单一同位素质量: 449.21146999
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccccc2)CC1)Cc1ccc(F)cc1)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)CC1CC1)C1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C26H28FN3O3/c27-22-10-8-18(9-11-22)16-26(24(32)30(25(33)28-26)17-19-6-7-19)21-12-14-29(15-13-21)23(31)20-4-2-1-3-5-20/h1-5,8-11,19,21H,6-7,12-17H2,(H,28,33)
• InChIKey: AUGVVACKVISQOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-benzoylpiperidin-4-yl)-3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-benzoylpiperidin-4-yl)-3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 5-(1-benzoyl-4-piperidinyl)-3-(cyclopropylmethyl)-5-(4-fluorobenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.791168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5662568
• LogD (pH = 7.4): 3.5660846
• Log P: 3.566259
• 摩尔折射率: 122.3896 cm^3
• 极化性: 46.608208 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.98
• LOG S: -5.88
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6