5-ethyl-5-[1-(3-hydroxy-4-methoxybenzoyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 678238
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)c2cc(c(cc2)OC)O)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1ccc(c(c1)O)OC
• InChI: InChI=1S/C18H23N3O5/c1-3-18(16(24)19-17(25)20-18)12-6-8-21(9-7-12)15(23)11-4-5-14(26-2)13(22)10-11/h4-5,10,12,22H,3,6-9H2,1-2H3,(H2,19,20,24,25)
• InChIKey: UAQBNUQDJSMTIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-[1-(3-hydroxy-4-methoxybenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-[1-(3-hydroxy-4-methoxybenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-5-[1-(3-hydroxy-4-methoxybenzoyl)piperidin-4-yl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.21386
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8241797
• LogD (pH = 7.4): 0.817689
• Log P: 0.82426316
• 摩尔折射率: 93.6836 cm^3
• 极化性: 35.75853 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.63
• LOG S: -2.37
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 4