3-{2-oxo-2-[3-(3-phenylpropanoyl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 673505
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CN1C(=O)CNC1=O)CCc1ccccc1
• InChI: InChI=1S/C19H23N3O4/c23-16(9-8-14-5-2-1-3-6-14)15-7-4-10-21(12-15)18(25)13-22-17(24)11-20-19(22)26/h1-3,5-6,15H,4,7-13H2,(H,20,26)
• InChIKey: NGNWXSZPUJWCLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[3-(3-phenylpropanoyl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-oxo-2-[3-(3-phenylpropanoyl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione
• 别名: 3-{2-oxo-2-[3-(3-phenylpropanoyl)-1-piperidinyl]ethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 12.021625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7294004
• LogD (pH = 7.4): 0.72939026
• Log P: 0.7294005
• 摩尔折射率: 94.7449 cm^3
• 极化性: 36.55635 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.11
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 6