3-[2-(dimethylamino)ethyl]-5-{1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 819795
• 分子式: C27H32F2N4O3
• 平均质量: 498.5647864
• 单一同位素质量: 498.24424734
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)Cc2ccc(F)cc2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C27H32F2N4O3/c1-31(2)14-15-33-25(35)27(30-26(33)36,18-20-4-3-5-23(29)16-20)21-10-12-32(13-11-21)24(34)17-19-6-8-22(28)9-7-19/h3-9,16,21H,10-15,17-18H2,1-2H3,(H,30,36)
• InChIKey: DHYQTHBQFWAMRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-{1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-{1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-(3-fluorobenzyl)-5-{1-[(4-fluorophenyl)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.865831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.033392593
• LogD (pH = 7.4): 1.7803913
• Log P: 2.9271936
• 摩尔折射率: 132.7345 cm^3
• 极化性: 50.61083 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.98
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7