(5S)-5-[3-(3,3-diphenylpiperidin-1-yl)-3-oxopropyl]imidazolidine-2,4-dione

• ChemBase编号: 821477
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: N1C(=O)N[C@H](C1=O)CCC(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C1NC(=O)[C@@H](N1)CCC(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O3/c27-20(13-12-19-21(28)25-22(29)24-19)26-15-7-14-23(16-26,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2,(H2,24,25,28,29)/t19-/m0/s1
• InChIKey: AZKBZSPBJJSEBO-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[3-(3,3-diphenylpiperidin-1-yl)-3-oxopropyl]imidazolidine-2,4-dione
• IUPAC传统名: (5S)-5-[3-(3,3-diphenylpiperidin-1-yl)-3-oxopropyl]imidazolidine-2,4-dione
• 别名: (5S)-5-[3-(3,3-diphenylpiperidin-1-yl)-3-oxopropyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.638158
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2667189
• LogD (pH = 7.4): 2.2642765
• Log P: 2.2667503
• 摩尔折射率: 119.6421 cm^3
• 极化性: 42.345287 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.27
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5