5-(1-{[4-(diethylamino)phenyl]methyl}piperidin-4-yl)-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 426067
• 分子式: C28H38N4O2
• 平均质量: 462.62692
• 单一同位素质量: 462.29947648
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2ccc(N(CC)CC)cc2)CC1)CCCc1ccccc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCC(CC1)C1(CCCc2ccccc2)NC(=O)NC1=O)CC
• InChI: InChI=1S/C28H38N4O2/c1-3-32(4-2)25-14-12-23(13-15-25)21-31-19-16-24(17-20-31)28(26(33)29-27(34)30-28)18-8-11-22-9-6-5-7-10-22/h5-7,9-10,12-15,24H,3-4,8,11,16-21H2,1-2H3,(H2,29,30,33,34)
• InChIKey: OVKUYTYBLJAVJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[4-(diethylamino)phenyl]methyl}piperidin-4-yl)-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{[4-(diethylamino)phenyl]methyl}piperidin-4-yl)-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 5-{1-[4-(diethylamino)benzyl]-4-piperidinyl}-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.2058325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6013778
• LogD (pH = 7.4): 3.397681
• Log P: 4.5499063
• 摩尔折射率: 138.1332 cm^3
• 极化性: 52.94158 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.89
• LOG S: -5.82
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7