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

• ChemBase编号: 467210
• 分子式: C24H28ClN3O2
• 平均质量: 425.95102
• 单一同位素质量: 425.18700483
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2ccc(Cl)cc2)CC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H28ClN3O2/c25-21-10-8-19(9-11-21)17-28-15-12-20(13-16-28)24(22(29)26-23(30)27-24)14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11,20H,4,7,12-17H2,(H2,26,27,29,30)
• InChIKey: WGDZGTCUCQDNEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1493442
• LogD (pH = 7.4): 3.9046564
• Log P: 4.55589
• 摩尔折射率: 119.0122 cm^3
• 极化性: 46.289734 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.189366

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.38
• LOG S: -5.16
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7