5-{2-oxo-2-[4-(2-phenylethyl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 391874
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C18H23N3O3/c22-16(12-15-17(23)20-18(24)19-15)21-10-8-14(9-11-21)7-6-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H2,19,20,23,24)
• InChIKey: NVFNMMWZNZXBGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-oxo-2-[4-(2-phenylethyl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{2-oxo-2-[4-(2-phenylethyl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione
• 别名: 5-{2-oxo-2-[4-(2-phenylethyl)-1-piperidinyl]ethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.631673
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2774361
• LogD (pH = 7.4): 1.274957
• Log P: 1.277468
• 摩尔折射率: 89.1786 cm^3
• 极化性: 34.541325 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: 1.61
• LOG S: -2.98
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5