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

• ChemBase编号: 480554
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(F)cccc1)C1CCN(Cc2ccc(N(C)C)cc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1F)C1CCN(CC1)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H29FN4O2/c1-28(2)20-9-7-17(8-10-20)16-29-13-11-19(12-14-29)24(22(30)26-23(31)27-24)15-18-5-3-4-6-21(18)25/h3-10,19H,11-16H2,1-2H3,(H2,26,27,30,31)
• InChIKey: BAOODYALXDBFEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.72531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2485991
• LogD (pH = 7.4): 1.9569472
• Log P: 3.0066493
• 摩尔折射率: 119.6504 cm^3
• 极化性: 45.302372 Å^3
• 极化表面积: 64.68 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: 2.91
• LOG S: -4.5
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5